Molecule SMILES: COC1(C)C(O)CC1=O
Rotational constants A, B, C (GHz): 1.89036, 1.65128, 1.26133
Dipole moment mu (Debye): 1.3011
Isotropic polarizability alpha (Bohr^3): 71.95
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0346
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1115.3419
Zero-point vibrational energy (Hartree): 0.155689
Internal energy at 0 K (Hartree): -460.156148
Internal energy at 298.15 K (Hartree): -460.1462
Enthalpy at 298.15 K (Hartree): -460.145256
Free energy at 298.15 K (Hartree): -460.190923
Heat capacity at 298.15 K (cal/mol K): 36.048
Atomization energy at 0 K (kcal/mol): -1806.6291589411
Atomization energy at 298.15 K (kcal/mol): -1817.2729665991
Atomization enthalpy at 298.15 K (kcal/mol): -1827.9418746171
Atomization free energy at 298.15 K (kcal/mol): -1678.6838388951