Molecule SMILES: CC(=NO)C#C
Rotational constants A, B, C (GHz): 8.35402, 2.38993, 1.87981
Dipole moment mu (Debye): 0.6411
Isotropic polarizability alpha (Bohr^3): 54.16
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 618.9851
Zero-point vibrational energy (Hartree): 0.081951
Internal energy at 0 K (Hartree): -285.217962
Internal energy at 298.15 K (Hartree): -285.211126
Enthalpy at 298.15 K (Hartree): -285.210182
Free energy at 298.15 K (Hartree): -285.248449
Heat capacity at 298.15 K (cal/mol K): 23.675
Atomization energy at 0 K (kcal/mol): -1054.885927121
Atomization energy at 298.15 K (kcal/mol): -1060.372865817
Atomization enthalpy at 298.15 K (kcal/mol): -1066.299688322
Atomization free energy at 298.15 K (kcal/mol): -985.262548553