Molecule SMILES: CC12CC3C(O1)C23O
Rotational constants A, B, C (GHz): 2.97031, 2.31507, 1.95918
Dipole moment mu (Debye): 0.9698
Isotropic polarizability alpha (Bohr^3): 63.91
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 774.832
Zero-point vibrational energy (Hartree): 0.129504
Internal energy at 0 K (Hartree): -383.671161
Internal energy at 298.15 K (Hartree): -383.6641
Enthalpy at 298.15 K (Hartree): -383.663156
Free energy at 298.15 K (Hartree): -383.701916
Heat capacity at 298.15 K (cal/mol K): 27.881
Atomization energy at 0 K (kcal/mol): -1543.161975183
Atomization energy at 298.15 K (kcal/mol): -1552.9517430921
Atomization enthalpy at 298.15 K (kcal/mol): -1561.842290604
Atomization free energy at 298.15 K (kcal/mol): -1435.448172806