Molecule SMILES: NC(=O)C1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.19433, 0.83428, 0.81178
Dipole moment mu (Debye): 3.7949
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2696
Electronic spatial extent r2 (Bohr^2): 1428.1036
Zero-point vibrational energy (Hartree): 0.146608
Internal energy at 0 K (Hartree): -401.941637
Internal energy at 298.15 K (Hartree): -401.932085
Enthalpy at 298.15 K (Hartree): -401.931141
Free energy at 298.15 K (Hartree): -401.977697
Heat capacity at 298.15 K (cal/mol K): 34.492
Atomization energy at 0 K (kcal/mol): -1796.769110024
Atomization energy at 298.15 K (kcal/mol): -1806.773486011
Atomization enthalpy at 298.15 K (kcal/mol): -1816.849398024
Atomization free energy at 298.15 K (kcal/mol): -1676.519560354