Molecule SMILES: CC1(C)C2COCC12O
Rotational constants A, B, C (GHz): 2.30726, 1.6395, 1.30311
Dipole moment mu (Debye): 1.4184
Isotropic polarizability alpha (Bohr^3): 78.38
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 1089.0525
Zero-point vibrational energy (Hartree): 0.181747
Internal energy at 0 K (Hartree): -424.217902
Internal energy at 298.15 K (Hartree): -424.208768
Enthalpy at 298.15 K (Hartree): -424.207824
Free energy at 298.15 K (Hartree): -424.250783
Heat capacity at 298.15 K (cal/mol K): 35.597
Atomization energy at 0 K (kcal/mol): -1981.7135825761
Atomization energy at 298.15 K (kcal/mol): -1994.6459155571
Atomization enthalpy at 298.15 K (kcal/mol): -2006.5008155851
Atomization free energy at 298.15 K (kcal/mol): -1839.4648223841