Molecule SMILES: CC1CC23COCC12O3
Rotational constants A, B, C (GHz): 2.90167, 1.57493, 1.36774
Dipole moment mu (Debye): 2.6796
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1021.8111
Zero-point vibrational energy (Hartree): 0.159792
Internal energy at 0 K (Hartree): -422.979093
Internal energy at 298.15 K (Hartree): -422.971402
Enthalpy at 298.15 K (Hartree): -422.970458
Free energy at 298.15 K (Hartree): -423.010961
Heat capacity at 298.15 K (cal/mol K): 30.44
Atomization energy at 0 K (kcal/mol): -1832.201405709
Atomization energy at 298.15 K (kcal/mol): -1844.2621286891
Atomization enthalpy at 298.15 K (kcal/mol): -1854.9310367071
Atomization free energy at 298.15 K (kcal/mol): -1702.6879406721