Molecule SMILES: CC(=NO)COCC#C
Rotational constants A, B, C (GHz): 2.15209, 1.21803, 0.97617
Dipole moment mu (Debye): 0.6466
Isotropic polarizability alpha (Bohr^3): 75.88
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.003
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1278.352
Zero-point vibrational energy (Hartree): 0.143362
Internal energy at 0 K (Hartree): -438.994417
Internal energy at 298.15 K (Hartree): -438.983958
Enthalpy at 298.15 K (Hartree): -438.983014
Free energy at 298.15 K (Hartree): -439.03111
Heat capacity at 298.15 K (cal/mol K): 36.597
Atomization energy at 0 K (kcal/mol): -1693.2131822811
Atomization energy at 298.15 K (kcal/mol): -1702.647780096
Atomization enthalpy at 298.15 K (kcal/mol): -1712.723692109
Atomization free energy at 298.15 K (kcal/mol): -1573.1048221361