Molecule SMILES: COC(=O)CC1(CC1)O
Rotational constants A, B, C (GHz): 3.52498, 0.97626, 0.89357
Dipole moment mu (Debye): 2.4134
Isotropic polarizability alpha (Bohr^3): 72.55
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1374.1141
Zero-point vibrational energy (Hartree): 0.156703
Internal energy at 0 K (Hartree): -460.177775
Internal energy at 298.15 K (Hartree): -460.167814
Enthalpy at 298.15 K (Hartree): -460.166869
Free energy at 298.15 K (Hartree): -460.214007
Heat capacity at 298.15 K (cal/mol K): 35.361
Atomization energy at 0 K (kcal/mol): -1820.2002960841
Atomization energy at 298.15 K (kcal/mol): -1830.8359461251
Atomization enthalpy at 298.15 K (kcal/mol): -1841.5042266341
Atomization free energy at 298.15 K (kcal/mol): -1693.169256651