Molecule SMILES: CC12CC3C(OCO1)C23
Rotational constants A, B, C (GHz): 2.6555, 1.95426, 1.47356
Dipole moment mu (Debye): 1.6796
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0875
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 949.6045
Zero-point vibrational energy (Hartree): 0.160781
Internal energy at 0 K (Hartree): -422.992916
Internal energy at 298.15 K (Hartree): -422.985675
Enthalpy at 298.15 K (Hartree): -422.984731
Free energy at 298.15 K (Hartree): -423.024107
Heat capacity at 298.15 K (cal/mol K): 29.83
Atomization energy at 0 K (kcal/mol): -1840.8754626161
Atomization energy at 298.15 K (kcal/mol): -1853.2185646461
Atomization enthalpy at 298.15 K (kcal/mol): -1863.8874726641
Atomization free energy at 298.15 K (kcal/mol): -1710.9371739861