Molecule SMILES: OC1C2COC12CC=O
Rotational constants A, B, C (GHz): 3.06285, 1.1044, 0.98358
Dipole moment mu (Debye): 3.2932
Isotropic polarizability alpha (Bohr^3): 68.86
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0292
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1228.1108
Zero-point vibrational energy (Hartree): 0.133754
Internal energy at 0 K (Hartree): -458.91664
Internal energy at 298.15 K (Hartree): -458.907947
Enthalpy at 298.15 K (Hartree): -458.907003
Free energy at 298.15 K (Hartree): -458.951157
Heat capacity at 298.15 K (cal/mol K): 31.436
Atomization energy at 0 K (kcal/mol): -1656.678353283
Atomization energy at 298.15 K (kcal/mol): -1666.332579248
Atomization enthalpy at 298.15 K (kcal/mol): -1675.815495256
Atomization free energy at 298.15 K (kcal/mol): -1541.942097687