Molecule SMILES: CC1C2CCC1(O)CC2
Rotational constants A, B, C (GHz): 2.05227, 1.85359, 1.50445
Dipole moment mu (Debye): 1.2334
Isotropic polarizability alpha (Bohr^3): 83.31
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.3246
Electronic spatial extent r2 (Bohr^2): 1053.3883
Zero-point vibrational energy (Hartree): 0.208328
Internal energy at 0 K (Hartree): -388.320077
Internal energy at 298.15 K (Hartree): -388.311651
Enthalpy at 298.15 K (Hartree): -388.310707
Free energy at 298.15 K (Hartree): -388.352229
Heat capacity at 298.15 K (cal/mol K): 34.624
Atomization energy at 0 K (kcal/mol): -2182.1625475001
Atomization energy at 298.15 K (kcal/mol): -2197.3168898501
Atomization enthalpy at 298.15 K (kcal/mol): -2210.357781888
Atomization free energy at 298.15 K (kcal/mol): -2026.3413951471