Molecule SMILES: CC1(CCC1)C1CC1O
Rotational constants A, B, C (GHz): 2.95878, 1.12805, 1.06671
Dipole moment mu (Debye): 1.3531
Isotropic polarizability alpha (Bohr^3): 85.25
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.3078
Electronic spatial extent r2 (Bohr^2): 1280.6172
Zero-point vibrational energy (Hartree): 0.205396
Internal energy at 0 K (Hartree): -388.260478
Internal energy at 298.15 K (Hartree): -388.251093
Enthalpy at 298.15 K (Hartree): -388.250149
Free energy at 298.15 K (Hartree): -388.294557
Heat capacity at 298.15 K (cal/mol K): 36.845
Atomization energy at 0 K (kcal/mol): -2144.763638609
Atomization energy at 298.15 K (kcal/mol): -2159.3161998281
Atomization enthalpy at 298.15 K (kcal/mol): -2172.357091866
Atomization free energy at 298.15 K (kcal/mol): -1990.1516960991