Molecule SMILES: CC12CC(O1)C(=O)OC2
Rotational constants A, B, C (GHz): 3.62794, 1.4558, 1.24537
Dipole moment mu (Debye): 4.7016
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0009
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1017.9329
Zero-point vibrational energy (Hartree): 0.136446
Internal energy at 0 K (Hartree): -458.9861
Internal energy at 298.15 K (Hartree): -458.978526
Enthalpy at 298.15 K (Hartree): -458.977582
Free energy at 298.15 K (Hartree): -459.017937
Heat capacity at 298.15 K (cal/mol K): 29.356
Atomization energy at 0 K (kcal/mol): -1700.2651284231
Atomization energy at 298.15 K (kcal/mol): -1710.621536959
Atomization enthalpy at 298.15 K (kcal/mol): -1720.104452967
Atomization free energy at 298.15 K (kcal/mol): -1583.847148707