Molecule SMILES: CC1C2OC2(C)C1=O
Rotational constants A, B, C (GHz): 3.25525, 2.01365, 1.43254
Dipole moment mu (Debye): 2.7236
Isotropic polarizability alpha (Bohr^3): 65.45
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 896.4736
Zero-point vibrational energy (Hartree): 0.128219
Internal energy at 0 K (Hartree): -383.726727
Internal energy at 298.15 K (Hartree): -383.718713
Enthalpy at 298.15 K (Hartree): -383.717769
Free energy at 298.15 K (Hartree): -383.75892
Heat capacity at 298.15 K (cal/mol K): 29.171
Atomization energy at 0 K (kcal/mol): -1578.030140277
Atomization energy at 298.15 K (kcal/mol): -1587.221892109
Atomization enthalpy at 298.15 K (kcal/mol): -1596.112439621
Atomization free energy at 298.15 K (kcal/mol): -1471.218695842