Molecule SMILES: CC1(NC1C(N)=O)C#C
Rotational constants A, B, C (GHz): 3.14165, 1.06972, 0.95419
Dipole moment mu (Debye): 4.3755
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 1268.0326
Zero-point vibrational energy (Hartree): 0.133664
Internal energy at 0 K (Hartree): -417.982175
Internal energy at 298.15 K (Hartree): -417.972377
Enthalpy at 298.15 K (Hartree): -417.971433
Free energy at 298.15 K (Hartree): -418.01688
Heat capacity at 298.15 K (cal/mol K): 35.735
Atomization energy at 0 K (kcal/mol): -1673.602898522
Atomization energy at 298.15 K (kcal/mol): -1682.563727042
Atomization enthalpy at 298.15 K (kcal/mol): -1692.04664305
Atomization free energy at 298.15 K (kcal/mol): -1558.880448124