Molecule SMILES: CC1CC11CC(CO)C1
Rotational constants A, B, C (GHz): 4.05873, 0.80035, 0.7601
Dipole moment mu (Debye): 1.3525
Isotropic polarizability alpha (Bohr^3): 87.25
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1607.8116
Zero-point vibrational energy (Hartree): 0.204727
Internal energy at 0 K (Hartree): -388.265047
Internal energy at 298.15 K (Hartree): -388.255133
Enthalpy at 298.15 K (Hartree): -388.254188
Free energy at 298.15 K (Hartree): -388.300313
Heat capacity at 298.15 K (cal/mol K): 37.213
Atomization energy at 0 K (kcal/mol): -2147.63072723
Atomization energy at 298.15 K (kcal/mol): -2161.8513361881
Atomization enthalpy at 298.15 K (kcal/mol): -2174.891600717
Atomization free energy at 298.15 K (kcal/mol): -1993.7636379031