Molecule SMILES: CC(C)(C)C1CCC1O
Rotational constants A, B, C (GHz): 2.2134, 1.399, 1.12065
Dipole moment mu (Debye): 1.5651
Isotropic polarizability alpha (Bohr^3): 88.26
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.066
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1261.1319
Zero-point vibrational energy (Hartree): 0.227393
Internal energy at 0 K (Hartree): -389.485601
Internal energy at 298.15 K (Hartree): -389.475171
Enthalpy at 298.15 K (Hartree): -389.474227
Free energy at 298.15 K (Hartree): -389.519845
Heat capacity at 298.15 K (cal/mol K): 40.806
Atomization energy at 0 K (kcal/mol): -2285.687727302
Atomization energy at 298.15 K (kcal/mol): -2301.3616471041
Atomization enthalpy at 298.15 K (kcal/mol): -2315.588531152
Atomization free energy at 298.15 K (kcal/mol): -2117.808362005