Molecule SMILES: CCC1CC(OC)C1O
Rotational constants A, B, C (GHz): 3.74134, 0.89537, 0.80215
Dipole moment mu (Debye): 1.8192
Isotropic polarizability alpha (Bohr^3): 82.76
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1540.9412
Zero-point vibrational energy (Hartree): 0.204259
Internal energy at 0 K (Hartree): -425.40955
Internal energy at 298.15 K (Hartree): -425.399201
Enthalpy at 298.15 K (Hartree): -425.398257
Free energy at 298.15 K (Hartree): -425.445244
Heat capacity at 298.15 K (cal/mol K): 37.908
Atomization energy at 0 K (kcal/mol): -2101.6318074941
Atomization energy at 298.15 K (kcal/mol): -2115.5788225281
Atomization enthalpy at 298.15 K (kcal/mol): -2128.619714566
Atomization free energy at 298.15 K (kcal/mol): -1947.7772683471