Molecule SMILES: CC1(NC1C#C)C=O
Rotational constants A, B, C (GHz): 4.0993, 1.41513, 1.22823
Dipole moment mu (Debye): 2.0718
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0475
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 987.2632
Zero-point vibrational energy (Hartree): 0.116255
Internal energy at 0 K (Hartree): -362.616136
Internal energy at 298.15 K (Hartree): -362.60779
Enthalpy at 298.15 K (Hartree): -362.606846
Free energy at 298.15 K (Hartree): -362.64875
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1496.704973877
Atomization energy at 298.15 K (kcal/mol): -1504.7998399771
Atomization enthalpy at 298.15 K (kcal/mol): -1513.097391484
Atomization free energy at 298.15 K (kcal/mol): -1396.79110837