Molecule SMILES: CC1CC1C(O)C1CC1
Rotational constants A, B, C (GHz): 2.8816, 1.01067, 0.8602
Dipole moment mu (Debye): 1.4609
Isotropic polarizability alpha (Bohr^3): 85.88
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3262
Electronic spatial extent r2 (Bohr^2): 1460.2582
Zero-point vibrational energy (Hartree): 0.204371
Internal energy at 0 K (Hartree): -388.261937
Internal energy at 298.15 K (Hartree): -388.251687
Enthalpy at 298.15 K (Hartree): -388.250743
Free energy at 298.15 K (Hartree): -388.297736
Heat capacity at 298.15 K (cal/mol K): 37.993
Atomization energy at 0 K (kcal/mol): -2145.67917424
Atomization energy at 298.15 K (kcal/mol): -2159.6889401741
Atomization enthalpy at 298.15 K (kcal/mol): -2172.729832212
Atomization free energy at 298.15 K (kcal/mol): -1992.14654721