Molecule SMILES: CC1CC(C2CO2)C1O
Rotational constants A, B, C (GHz): 2.40661, 1.36384, 1.27207
Dipole moment mu (Debye): 2.3165
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 1142.3665
Zero-point vibrational energy (Hartree): 0.182186
Internal energy at 0 K (Hartree): -424.191931
Internal energy at 298.15 K (Hartree): -424.182829
Enthalpy at 298.15 K (Hartree): -424.181885
Free energy at 298.15 K (Hartree): -424.226044
Heat capacity at 298.15 K (cal/mol K): 34.541
Atomization energy at 0 K (kcal/mol): -1965.4165463371
Atomization energy at 298.15 K (kcal/mol): -1978.3689596061
Atomization enthalpy at 298.15 K (kcal/mol): -1990.2238596341
Atomization free energy at 298.15 K (kcal/mol): -1823.9408772331