Molecule SMILES: C1CC(=O)C=C1CO
Rotational constants A, B, C (GHz): 4.26137, 1.34824, 1.04395
Dipole moment mu (Debye): 5.3421
Isotropic polarizability alpha (Bohr^3): 69.34
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 1081.2063
Zero-point vibrational energy (Hartree): 0.13028
Internal energy at 0 K (Hartree): -383.775948
Internal energy at 298.15 K (Hartree): -383.768057
Enthalpy at 298.15 K (Hartree): -383.767113
Free energy at 298.15 K (Hartree): -383.808681
Heat capacity at 298.15 K (cal/mol K): 28.322
Atomization energy at 0 K (kcal/mol): -1608.9167607661
Atomization energy at 298.15 K (kcal/mol): -1618.185696205
Atomization enthalpy at 298.15 K (kcal/mol): -1627.076243717
Atomization free energy at 298.15 K (kcal/mol): -1502.4441711911