Molecule SMILES: C1C(=O)CC1(CCO)O
Rotational constants A, B, C (GHz): 3.54765, 0.95634, 0.88822
Dipole moment mu (Debye): 4.4251
Isotropic polarizability alpha (Bohr^3): 72.13
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0149
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1341.9651
Zero-point vibrational energy (Hartree): 0.156792
Internal energy at 0 K (Hartree): -460.167179
Internal energy at 298.15 K (Hartree): -460.157903
Enthalpy at 298.15 K (Hartree): -460.156959
Free energy at 298.15 K (Hartree): -460.201635
Heat capacity at 298.15 K (cal/mol K): 35.114
Atomization energy at 0 K (kcal/mol): -1813.5512107201
Atomization energy at 298.15 K (kcal/mol): -1824.616704426
Atomization enthalpy at 298.15 K (kcal/mol): -1835.285612444
Atomization free energy at 298.15 K (kcal/mol): -1685.4057153031