Molecule SMILES: CC1(CCC1)C2(CC2)O
Rotational constants A, B, C (GHz): 2.71535, 1.34933, 1.15965
Dipole moment mu (Debye): 1.3053
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3035
Electronic spatial extent r2 (Bohr^2): 1196.8776
Zero-point vibrational energy (Hartree): 0.204282
Internal energy at 0 K (Hartree): -388.263621
Internal energy at 298.15 K (Hartree): -388.253879
Enthalpy at 298.15 K (Hartree): -388.252935
Free energy at 298.15 K (Hartree): -388.298295
Heat capacity at 298.15 K (cal/mol K): 37.776
Atomization energy at 0 K (kcal/mol): -2146.7358993961
Atomization energy at 298.15 K (kcal/mol): -2161.0644399021
Atomization enthalpy at 298.15 K (kcal/mol): -2174.10533194
Atomization free energy at 298.15 K (kcal/mol): -1992.4973247411