Molecule SMILES: CC12CC3(O)C1CC23C
Rotational constants A, B, C (GHz): 2.30442, 1.65291, 1.4836
Dipole moment mu (Debye): 1.204
Isotropic polarizability alpha (Bohr^3): 83.21
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 1052.4496
Zero-point vibrational energy (Hartree): 0.18094
Internal energy at 0 K (Hartree): -387.033285
Internal energy at 298.15 K (Hartree): -387.024358
Enthalpy at 298.15 K (Hartree): -387.023414
Free energy at 298.15 K (Hartree): -387.065885
Heat capacity at 298.15 K (cal/mol K): 35.38
Atomization energy at 0 K (kcal/mol): -2002.540606286
Atomization energy at 298.15 K (kcal/mol): -2015.6034611391
Atomization enthalpy at 298.15 K (kcal/mol): -2027.458361167
Atomization free energy at 298.15 K (kcal/mol): -1860.371539737