Molecule SMILES: CC1CC2CC1(CO)O2
Rotational constants A, B, C (GHz): 2.52535, 1.53071, 1.16838
Dipole moment mu (Debye): 2.2322
Isotropic polarizability alpha (Bohr^3): 77.14
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3347
Electronic spatial extent r2 (Bohr^2): 1131.3813
Zero-point vibrational energy (Hartree): 0.183365
Internal energy at 0 K (Hartree): -424.210702
Internal energy at 298.15 K (Hartree): -424.202237
Enthalpy at 298.15 K (Hartree): -424.201293
Free energy at 298.15 K (Hartree): -424.243399
Heat capacity at 298.15 K (cal/mol K): 33.541
Atomization energy at 0 K (kcal/mol): -1977.1955177761
Atomization energy at 298.15 K (kcal/mol): -1990.5476542781
Atomization enthalpy at 298.15 K (kcal/mol): -2002.4025543061
Atomization free energy at 298.15 K (kcal/mol): -1834.8312959281