Molecule SMILES: O=CC1CN1C(=O)C#C
Rotational constants A, B, C (GHz): 2.87117, 1.30015, 1.16827
Dipole moment mu (Debye): 4.0116
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.2613
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2024
Electronic spatial extent r2 (Bohr^2): 1078.5854
Zero-point vibrational energy (Hartree): 0.097897
Internal energy at 0 K (Hartree): -436.643926
Internal energy at 298.15 K (Hartree): -436.635199
Enthalpy at 298.15 K (Hartree): -436.634254
Free energy at 298.15 K (Hartree): -436.678021
Heat capacity at 298.15 K (cal/mol K): 30.444
Atomization energy at 0 K (kcal/mol): -1473.9621651901
Atomization energy at 298.15 K (kcal/mol): -1480.9293976171
Atomization enthalpy at 298.15 K (kcal/mol): -1488.632698101
Atomization free energy at 298.15 K (kcal/mol): -1378.965460207