Molecule SMILES: C1CC(C1)(CCCO)O
Rotational constants A, B, C (GHz): 3.41166, 0.72941, 0.69087
Dipole moment mu (Debye): 1.9935
Isotropic polarizability alpha (Bohr^3): 82.23
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3268
Electronic spatial extent r2 (Bohr^2): 1732.7174
Zero-point vibrational energy (Hartree): 0.204199
Internal energy at 0 K (Hartree): -425.412515
Internal energy at 298.15 K (Hartree): -425.402074
Enthalpy at 298.15 K (Hartree): -425.401129
Free energy at 298.15 K (Hartree): -425.448454
Heat capacity at 298.15 K (cal/mol K): 38.5
Atomization energy at 0 K (kcal/mol): -2103.492371679
Atomization energy at 298.15 K (kcal/mol): -2117.3816558851
Atomization enthalpy at 298.15 K (kcal/mol): -2130.4219204141
Atomization free energy at 298.15 K (kcal/mol): -1949.791572237