Molecule SMILES: CCC12CC(CC1)C2O
Rotational constants A, B, C (GHz): 2.53624, 1.35537, 1.19902
Dipole moment mu (Debye): 1.4423
Isotropic polarizability alpha (Bohr^3): 84.37
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1193.9948
Zero-point vibrational energy (Hartree): 0.207087
Internal energy at 0 K (Hartree): -388.291467
Internal energy at 298.15 K (Hartree): -388.282551
Enthalpy at 298.15 K (Hartree): -388.281607
Free energy at 298.15 K (Hartree): -388.324732
Heat capacity at 298.15 K (cal/mol K): 35.383
Atomization energy at 0 K (kcal/mol): -2164.2095150101
Atomization energy at 298.15 K (kcal/mol): -2179.0563779501
Atomization enthalpy at 298.15 K (kcal/mol): -2192.097269988
Atomization free energy at 298.15 K (kcal/mol): -2009.0867801741