Molecule SMILES: CC12CCC(CC1)C2O
Rotational constants A, B, C (GHz): 2.06192, 1.85067, 1.5039
Dipole moment mu (Debye): 1.5082
Isotropic polarizability alpha (Bohr^3): 83.18
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0613
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1052.8873
Zero-point vibrational energy (Hartree): 0.208192
Internal energy at 0 K (Hartree): -388.320244
Internal energy at 298.15 K (Hartree): -388.311736
Enthalpy at 298.15 K (Hartree): -388.310792
Free energy at 298.15 K (Hartree): -388.352505
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -2182.2673415031
Atomization energy at 298.15 K (kcal/mol): -2197.3702281151
Atomization enthalpy at 298.15 K (kcal/mol): -2210.411120153
Atomization free energy at 298.15 K (kcal/mol): -2026.5145876311