Molecule SMILES: CC1(CO)C2CC1O2
Rotational constants A, B, C (GHz): 3.55845, 1.80497, 1.47818
Dipole moment mu (Debye): 1.5156
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3048
Electronic spatial extent r2 (Bohr^2): 900.1403
Zero-point vibrational energy (Hartree): 0.15294
Internal energy at 0 K (Hartree): -384.858795
Internal energy at 298.15 K (Hartree): -384.850975
Enthalpy at 298.15 K (Hartree): -384.850031
Free energy at 298.15 K (Hartree): -384.890719
Heat capacity at 298.15 K (cal/mol K): 30.065
Atomization energy at 0 K (kcal/mol): -1660.561378975
Atomization energy at 298.15 K (kcal/mol): -1671.651973041
Atomization enthalpy at 298.15 K (kcal/mol): -1681.728512563
Atomization free energy at 298.15 K (kcal/mol): -1540.210172847