Molecule SMILES: OC12CC1CC1(CO1)C2
Rotational constants A, B, C (GHz): 3.49908, 1.2876, 1.17419
Dipole moment mu (Debye): 0.8476
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1103.0884
Zero-point vibrational energy (Hartree): 0.159373
Internal energy at 0 K (Hartree): -423.003409
Internal energy at 298.15 K (Hartree): -422.995539
Enthalpy at 298.15 K (Hartree): -422.994595
Free energy at 298.15 K (Hartree): -423.035356
Heat capacity at 298.15 K (cal/mol K): 31.868
Atomization energy at 0 K (kcal/mol): -1847.459914553
Atomization energy at 298.15 K (kcal/mol): -1859.408313422
Atomization enthalpy at 298.15 K (kcal/mol): -1870.07722144
Atomization free energy at 298.15 K (kcal/mol): -1717.9960227271