Molecule SMILES: CC1CCC1CC1CO1
Rotational constants A, B, C (GHz): 3.60924, 0.84199, 0.75552
Dipole moment mu (Debye): 1.6231
Isotropic polarizability alpha (Bohr^3): 86.14
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.0842
HOMO-LUMO gap (Hartree): 0.3451
Electronic spatial extent r2 (Bohr^2): 1593.9117
Zero-point vibrational energy (Hartree): 0.20547
Internal energy at 0 K (Hartree): -388.260745
Internal energy at 298.15 K (Hartree): -388.251259
Enthalpy at 298.15 K (Hartree): -388.250315
Free energy at 298.15 K (Hartree): -388.29581
Heat capacity at 298.15 K (cal/mol K): 35.468
Atomization energy at 0 K (kcal/mol): -2144.9311835121
Atomization energy at 298.15 K (kcal/mol): -2159.4203663221
Atomization enthalpy at 298.15 K (kcal/mol): -2172.46125836
Atomization free energy at 298.15 K (kcal/mol): -1990.9379648761