Molecule SMILES: CC(C)C1CCC(O)C1
Rotational constants A, B, C (GHz): 2.83519, 1.00558, 0.87054
Dipole moment mu (Debye): 1.3218
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): 0.0744
HOMO-LUMO gap (Hartree): 0.3337
Electronic spatial extent r2 (Bohr^2): 1481.7124
Zero-point vibrational energy (Hartree): 0.229278
Internal energy at 0 K (Hartree): -389.515218
Internal energy at 298.15 K (Hartree): -389.505163
Enthalpy at 298.15 K (Hartree): -389.504219
Free energy at 298.15 K (Hartree): -389.550329
Heat capacity at 298.15 K (cal/mol K): 38.772
Atomization energy at 0 K (kcal/mol): -2304.2726613551
Atomization energy at 298.15 K (kcal/mol): -2320.1818970321
Atomization enthalpy at 298.15 K (kcal/mol): -2334.40878108
Atomization free energy at 298.15 K (kcal/mol): -2136.937346361