Molecule SMILES: O=CC1NC(=O)C1C#C
Rotational constants A, B, C (GHz): 1.95372, 1.72084, 1.10628
Dipole moment mu (Debye): 3.6345
Isotropic polarizability alpha (Bohr^3): 68.87
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1079.2952
Zero-point vibrational energy (Hartree): 0.098562
Internal energy at 0 K (Hartree): -436.671593
Internal energy at 298.15 K (Hartree): -436.663046
Enthalpy at 298.15 K (Hartree): -436.662102
Free energy at 298.15 K (Hartree): -436.705429
Heat capacity at 298.15 K (cal/mol K): 30.43
Atomization energy at 0 K (kcal/mol): -1491.323456693
Atomization energy at 298.15 K (kcal/mol): -1498.40364074
Atomization enthalpy at 298.15 K (kcal/mol): -1506.107568733
Atomization free energy at 298.15 K (kcal/mol): -1396.164226879