Molecule SMILES: CC12CC=C(CO)C1O2
Rotational constants A, B, C (GHz): 4.13316, 1.01514, 0.90526
Dipole moment mu (Debye): 1.1636
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2447
Electronic spatial extent r2 (Bohr^2): 1326.1685
Zero-point vibrational energy (Hartree): 0.158193
Internal energy at 0 K (Hartree): -423.017419
Internal energy at 298.15 K (Hartree): -423.008621
Enthalpy at 298.15 K (Hartree): -423.007676
Free energy at 298.15 K (Hartree): -423.0508
Heat capacity at 298.15 K (cal/mol K): 33.335
Atomization energy at 0 K (kcal/mol): -1856.2513156431
Atomization energy at 298.15 K (kcal/mol): -1867.6173861601
Atomization enthalpy at 298.15 K (kcal/mol): -1878.285666669
Atomization free energy at 298.15 K (kcal/mol): -1727.6872717231