Molecule SMILES: CC12CC(C1)OCO2
Rotational constants A, B, C (GHz): 3.57067, 2.21287, 1.78602
Dipole moment mu (Debye): 1.6212
Isotropic polarizability alpha (Bohr^3): 66.96
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0874
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 803.0027
Zero-point vibrational energy (Hartree): 0.155083
Internal energy at 0 K (Hartree): -384.923926
Internal energy at 298.15 K (Hartree): -384.917153
Enthalpy at 298.15 K (Hartree): -384.916209
Free energy at 298.15 K (Hartree): -384.954277
Heat capacity at 298.15 K (cal/mol K): 27.633
Atomization energy at 0 K (kcal/mol): -1701.4316676541
Atomization energy at 298.15 K (kcal/mol): -1713.179263643
Atomization enthalpy at 298.15 K (kcal/mol): -1723.255803165
Atomization free energy at 298.15 K (kcal/mol): -1580.093389869