Molecule SMILES: CC1C2CCC1(CO)O2
Rotational constants A, B, C (GHz): 2.61829, 1.40294, 1.22585
Dipole moment mu (Debye): 2.2437
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0729
HOMO-LUMO gap (Hartree): 0.3208
Electronic spatial extent r2 (Bohr^2): 1134.7636
Zero-point vibrational energy (Hartree): 0.183366
Internal energy at 0 K (Hartree): -424.210198
Internal energy at 298.15 K (Hartree): -424.201616
Enthalpy at 298.15 K (Hartree): -424.200671
Free energy at 298.15 K (Hartree): -424.243134
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1976.8792532401
Atomization energy at 298.15 K (kcal/mol): -1990.1579711891
Atomization enthalpy at 298.15 K (kcal/mol): -2002.012243708
Atomization free energy at 298.15 K (kcal/mol): -1834.6650060431