Molecule SMILES: CC1CCC2C(O)C12C
Rotational constants A, B, C (GHz): 1.80484, 1.72319, 1.48368
Dipole moment mu (Debye): 1.3116
Isotropic polarizability alpha (Bohr^3): 84.84
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1118.7643
Zero-point vibrational energy (Hartree): 0.206115
Internal energy at 0 K (Hartree): -388.298159
Internal energy at 298.15 K (Hartree): -388.28877
Enthalpy at 298.15 K (Hartree): -388.287825
Free energy at 298.15 K (Hartree): -388.331394
Heat capacity at 298.15 K (cal/mol K): 36.844
Atomization energy at 0 K (kcal/mol): -2168.4088052381
Atomization energy at 298.15 K (kcal/mol): -2182.9588564211
Atomization enthalpy at 298.15 K (kcal/mol): -2195.99912095
Atomization free energy at 298.15 K (kcal/mol): -2013.2672451321