Molecule SMILES: OC1CC2OCC12C=O
Rotational constants A, B, C (GHz): 2.28406, 1.55163, 1.22917
Dipole moment mu (Debye): 2.4792
Isotropic polarizability alpha (Bohr^3): 68.83
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.04
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1060.6063
Zero-point vibrational energy (Hartree): 0.134603
Internal energy at 0 K (Hartree): -458.926529
Internal energy at 298.15 K (Hartree): -458.918167
Enthalpy at 298.15 K (Hartree): -458.917223
Free energy at 298.15 K (Hartree): -458.960152
Heat capacity at 298.15 K (cal/mol K): 30.705
Atomization energy at 0 K (kcal/mol): -1662.8837897841
Atomization energy at 298.15 K (kcal/mol): -1672.745721228
Atomization enthalpy at 298.15 K (kcal/mol): -1682.228637236
Atomization free energy at 298.15 K (kcal/mol): -1547.586541142