Molecule SMILES: OC1C2CC(OC=O)C12
Rotational constants A, B, C (GHz): 3.47566, 1.06595, 0.94532
Dipole moment mu (Debye): 4.2613
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): 0.0005
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 1244.7695
Zero-point vibrational energy (Hartree): 0.135051
Internal energy at 0 K (Hartree): -458.947129
Internal energy at 298.15 K (Hartree): -458.93871
Enthalpy at 298.15 K (Hartree): -458.937766
Free energy at 298.15 K (Hartree): -458.981118
Heat capacity at 298.15 K (cal/mol K): 30.783
Atomization energy at 0 K (kcal/mol): -1675.8104751841
Atomization energy at 298.15 K (kcal/mol): -1685.636638615
Atomization enthalpy at 298.15 K (kcal/mol): -1695.119554623
Atomization free energy at 298.15 K (kcal/mol): -1560.742894836