Molecule SMILES: CC1CC(CO)OCO1
Rotational constants A, B, C (GHz): 3.4626, 1.01681, 0.82872
Dipole moment mu (Debye): 1.8946
Isotropic polarizability alpha (Bohr^3): 75.28
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0879
HOMO-LUMO gap (Hartree): 0.3481
Electronic spatial extent r2 (Bohr^2): 1408.8567
Zero-point vibrational energy (Hartree): 0.183195
Internal energy at 0 K (Hartree): -461.370803
Internal energy at 298.15 K (Hartree): -461.361807
Enthalpy at 298.15 K (Hartree): -461.360863
Free energy at 298.15 K (Hartree): -461.404402
Heat capacity at 298.15 K (cal/mol K): 34.283
Atomization energy at 0 K (kcal/mol): -1940.9844834221
Atomization energy at 298.15 K (kcal/mol): -1954.0027851361
Atomization enthalpy at 298.15 K (kcal/mol): -1965.8576851641
Atomization free energy at 298.15 K (kcal/mol): -1798.9302510201