Molecule SMILES: CN(C)C(=N)C(=O)C#C
Rotational constants A, B, C (GHz): 2.28575, 1.38509, 0.99013
Dipole moment mu (Debye): 3.9459
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2321
LUMO energy (Hartree): -0.0849
HOMO-LUMO gap (Hartree): 0.1472
Electronic spatial extent r2 (Bohr^2): 1220.6203
Zero-point vibrational energy (Hartree): 0.133291
Internal energy at 0 K (Hartree): -417.973132
Internal energy at 298.15 K (Hartree): -417.963143
Enthalpy at 298.15 K (Hartree): -417.962199
Free energy at 298.15 K (Hartree): -418.008435
Heat capacity at 298.15 K (cal/mol K): 35.085
Atomization energy at 0 K (kcal/mol): -1667.928334635
Atomization energy at 298.15 K (kcal/mol): -1676.769308936
Atomization enthalpy at 298.15 K (kcal/mol): -1686.252224944
Atomization free energy at 298.15 K (kcal/mol): -1553.581134619