Molecule SMILES: O=CC12CC3CC1CC23
Rotational constants A, B, C (GHz): 3.09971, 1.63063, 1.39133
Dipole moment mu (Debye): 2.7639
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2177
Electronic spatial extent r2 (Bohr^2): 982.9149
Zero-point vibrational energy (Hartree): 0.161427
Internal energy at 0 K (Hartree): -385.87045
Internal energy at 298.15 K (Hartree): -385.863449
Enthalpy at 298.15 K (Hartree): -385.862505
Free energy at 298.15 K (Hartree): -385.901872
Heat capacity at 298.15 K (cal/mol K): 28.5
Atomization energy at 0 K (kcal/mol): -1900.7027981851
Atomization energy at 298.15 K (kcal/mol): -1913.1971298841
Atomization enthalpy at 298.15 K (kcal/mol): -1923.866037902
Atomization free energy at 298.15 K (kcal/mol): -1771.1654878061