Molecule SMILES: OC1CC2OC12CC=O
Rotational constants A, B, C (GHz): 3.14988, 1.12567, 0.96092
Dipole moment mu (Debye): 3.628
Isotropic polarizability alpha (Bohr^3): 68.65
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.0269
HOMO-LUMO gap (Hartree): 0.2233
Electronic spatial extent r2 (Bohr^2): 1228.7393
Zero-point vibrational energy (Hartree): 0.133617
Internal energy at 0 K (Hartree): -458.928921
Internal energy at 298.15 K (Hartree): -458.920285
Enthalpy at 298.15 K (Hartree): -458.919341
Free energy at 298.15 K (Hartree): -458.963153
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -1664.3847913121
Atomization energy at 298.15 K (kcal/mol): -1674.07478529
Atomization enthalpy at 298.15 K (kcal/mol): -1683.557701298
Atomization free energy at 298.15 K (kcal/mol): -1549.469695651