Molecule SMILES: CC12CC3OC1C(O)C23
Rotational constants A, B, C (GHz): 2.53562, 1.94368, 1.43431
Dipole moment mu (Debye): 0.6878
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 962.9942
Zero-point vibrational energy (Hartree): 0.160043
Internal energy at 0 K (Hartree): -422.979466
Internal energy at 298.15 K (Hartree): -422.972014
Enthalpy at 298.15 K (Hartree): -422.97107
Free energy at 298.15 K (Hartree): -423.010735
Heat capacity at 298.15 K (cal/mol K): 30.741
Atomization energy at 0 K (kcal/mol): -1832.4354665661
Atomization energy at 298.15 K (kcal/mol): -1844.646164197
Atomization enthalpy at 298.15 K (kcal/mol): -1855.315072215
Atomization free energy at 298.15 K (kcal/mol): -1702.546123638