Molecule SMILES: OC12CC(OC1)C21CO1
Rotational constants A, B, C (GHz): 2.41952, 1.87038, 1.50435
Dipole moment mu (Debye): 0.7289
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2999
Electronic spatial extent r2 (Bohr^2): 933.8856
Zero-point vibrational energy (Hartree): 0.135911
Internal energy at 0 K (Hartree): -458.902915
Internal energy at 298.15 K (Hartree): -458.895504
Enthalpy at 298.15 K (Hartree): -458.89456
Free energy at 298.15 K (Hartree): -458.934397
Heat capacity at 298.15 K (cal/mol K): 29.638
Atomization energy at 0 K (kcal/mol): -1648.0657922581
Atomization energy at 298.15 K (kcal/mol): -1658.5244847611
Atomization enthalpy at 298.15 K (kcal/mol): -1668.0074007691
Atomization free energy at 298.15 K (kcal/mol): -1531.425046847