Molecule SMILES: CC12CC3C1C(O)C23O
Rotational constants A, B, C (GHz): 2.16818, 1.72212, 1.5313
Dipole moment mu (Debye): 1.6585
Isotropic polarizability alpha (Bohr^3): 75.31
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0554
HOMO-LUMO gap (Hartree): 0.2972
Electronic spatial extent r2 (Bohr^2): 1005.5088
Zero-point vibrational energy (Hartree): 0.157549
Internal energy at 0 K (Hartree): -422.953116
Internal energy at 298.15 K (Hartree): -422.944323
Enthalpy at 298.15 K (Hartree): -422.943379
Free energy at 298.15 K (Hartree): -422.986005
Heat capacity at 298.15 K (cal/mol K): 33.88
Atomization energy at 0 K (kcal/mol): -1815.9006044161
Atomization energy at 298.15 K (kcal/mol): -1827.2698124781
Atomization enthalpy at 298.15 K (kcal/mol): -1837.938720496
Atomization free energy at 298.15 K (kcal/mol): -1687.0278260681