Molecule SMILES: CC1=CCOC(=O)C1
Rotational constants A, B, C (GHz): 3.55707, 1.75532, 1.20124
Dipole moment mu (Debye): 4.3995
Isotropic polarizability alpha (Bohr^3): 67.77
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 975.9976
Zero-point vibrational energy (Hartree): 0.130413
Internal energy at 0 K (Hartree): -383.790903
Internal energy at 298.15 K (Hartree): -383.783157
Enthalpy at 298.15 K (Hartree): -383.782213
Free energy at 298.15 K (Hartree): -383.824219
Heat capacity at 298.15 K (cal/mol K): 27.708
Atomization energy at 0 K (kcal/mol): -1618.3011578611
Atomization energy at 298.15 K (kcal/mol): -1627.6610821051
Atomization enthalpy at 298.15 K (kcal/mol): -1636.551629617
Atomization free energy at 298.15 K (kcal/mol): -1512.1944060331