Molecule SMILES: CC1C(CO)C2OC12C
Rotational constants A, B, C (GHz): 3.10271, 1.18317, 1.00667
Dipole moment mu (Debye): 0.7088
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3177
Electronic spatial extent r2 (Bohr^2): 1261.413
Zero-point vibrational energy (Hartree): 0.180424
Internal energy at 0 K (Hartree): -424.192955
Internal energy at 298.15 K (Hartree): -424.183213
Enthalpy at 298.15 K (Hartree): -424.182269
Free energy at 298.15 K (Hartree): -424.227178
Heat capacity at 298.15 K (cal/mol K): 36.343
Atomization energy at 0 K (kcal/mol): -1966.0591155531
Atomization energy at 298.15 K (kcal/mol): -1978.6099230621
Atomization enthalpy at 298.15 K (kcal/mol): -1990.4648230901
Atomization free energy at 298.15 K (kcal/mol): -1824.652472439