Molecule SMILES: O=CC1C(NC1=O)C#C
Rotational constants A, B, C (GHz): 2.18561, 1.409, 0.97684
Dipole moment mu (Debye): 2.9379
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1170.3433
Zero-point vibrational energy (Hartree): 0.098524
Internal energy at 0 K (Hartree): -436.673861
Internal energy at 298.15 K (Hartree): -436.665206
Enthalpy at 298.15 K (Hartree): -436.664262
Free energy at 298.15 K (Hartree): -436.707994
Heat capacity at 298.15 K (cal/mol K): 30.581
Atomization energy at 0 K (kcal/mol): -1492.746647105
Atomization energy at 298.15 K (kcal/mol): -1499.75906018
Atomization enthalpy at 298.15 K (kcal/mol): -1507.462988173
Atomization free energy at 298.15 K (kcal/mol): -1397.773787464