Molecule SMILES: CC12CC(C3CC3)C1O2
Rotational constants A, B, C (GHz): 4.77932, 0.93932, 0.87287
Dipole moment mu (Debye): 1.7128
Isotropic polarizability alpha (Bohr^3): 83.6
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 1411.1224
Zero-point vibrational energy (Hartree): 0.18177
Internal energy at 0 K (Hartree): -387.046946
Internal energy at 298.15 K (Hartree): -387.038198
Enthalpy at 298.15 K (Hartree): -387.037254
Free energy at 298.15 K (Hartree): -387.080476
Heat capacity at 298.15 K (cal/mol K): 33.753
Atomization energy at 0 K (kcal/mol): -2011.1130067351
Atomization energy at 298.15 K (kcal/mol): -2024.2881856991
Atomization enthalpy at 298.15 K (kcal/mol): -2036.143085727
Atomization free energy at 298.15 K (kcal/mol): -1869.527523556