Molecule SMILES: CC1C2OCC12O
Rotational constants A, B, C (GHz): 3.60653, 2.89174, 2.12636
Dipole moment mu (Debye): 1.1593
Isotropic polarizability alpha (Bohr^3): 56.82
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0633
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 668.9154
Zero-point vibrational energy (Hartree): 0.124238
Internal energy at 0 K (Hartree): -345.601318
Internal energy at 298.15 K (Hartree): -345.59458
Enthalpy at 298.15 K (Hartree): -345.593635
Free energy at 298.15 K (Hartree): -345.631523
Heat capacity at 298.15 K (cal/mol K): 25.599
Atomization energy at 0 K (kcal/mol): -1403.182915044
Atomization energy at 298.15 K (kcal/mol): -1412.286188107
Atomization enthalpy at 298.15 K (kcal/mol): -1420.583739614
Atomization free energy at 298.15 K (kcal/mol): -1304.251101122