Molecule SMILES: C1CC2C3COCC23O1
Rotational constants A, B, C (GHz): 3.70679, 1.43965, 1.24133
Dipole moment mu (Debye): 1.9795
Isotropic polarizability alpha (Bohr^3): 74.28
HOMO energy (Hartree): -0.2295
LUMO energy (Hartree): 0.0899
HOMO-LUMO gap (Hartree): 0.3194
Electronic spatial extent r2 (Bohr^2): 1044.9068
Zero-point vibrational energy (Hartree): 0.16228
Internal energy at 0 K (Hartree): -423.016427
Internal energy at 298.15 K (Hartree): -423.009388
Enthalpy at 298.15 K (Hartree): -423.008443
Free energy at 298.15 K (Hartree): -423.047652
Heat capacity at 298.15 K (cal/mol K): 28.408
Atomization energy at 0 K (kcal/mol): -1855.6288267151
Atomization energy at 298.15 K (kcal/mol): -1868.0986855631
Atomization enthalpy at 298.15 K (kcal/mol): -1878.766966072
Atomization free energy at 298.15 K (kcal/mol): -1725.7118733911