Molecule SMILES: CC1C(O)C11CC2OC12
Rotational constants A, B, C (GHz): 2.9815, 1.27851, 1.1411
Dipole moment mu (Debye): 2.1374
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): 0.0668
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 1145.1178
Zero-point vibrational energy (Hartree): 0.157752
Internal energy at 0 K (Hartree): -422.961699
Internal energy at 298.15 K (Hartree): -422.953061
Enthalpy at 298.15 K (Hartree): -422.952117
Free energy at 298.15 K (Hartree): -422.994762
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1821.2865141631
Atomization energy at 298.15 K (kcal/mol): -1832.75298612
Atomization enthalpy at 298.15 K (kcal/mol): -1843.421894138
Atomization free energy at 298.15 K (kcal/mol): -1692.522922381