Molecule SMILES: CC12CC(C)(C1)C2CO
Rotational constants A, B, C (GHz): 2.12779, 1.48708, 1.04455
Dipole moment mu (Debye): 1.3784
Isotropic polarizability alpha (Bohr^3): 87.16
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3349
Electronic spatial extent r2 (Bohr^2): 1262.8488
Zero-point vibrational energy (Hartree): 0.204608
Internal energy at 0 K (Hartree): -388.248387
Internal energy at 298.15 K (Hartree): -388.238596
Enthalpy at 298.15 K (Hartree): -388.237652
Free energy at 298.15 K (Hartree): -388.282605
Heat capacity at 298.15 K (cal/mol K): 37.559
Atomization energy at 0 K (kcal/mol): -2137.17642729
Atomization energy at 298.15 K (kcal/mol): -2151.4742198551
Atomization enthalpy at 298.15 K (kcal/mol): -2164.515111893
Atomization free energy at 298.15 K (kcal/mol): -1982.6517085311