Molecule SMILES: O=CC12CC(C1)C21CO1
Rotational constants A, B, C (GHz): 2.55282, 1.53694, 1.24783
Dipole moment mu (Debye): 2.1191
Isotropic polarizability alpha (Bohr^3): 74.07
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1045.908
Zero-point vibrational energy (Hartree): 0.135079
Internal energy at 0 K (Hartree): -421.75364
Internal energy at 298.15 K (Hartree): -421.745895
Enthalpy at 298.15 K (Hartree): -421.74495
Free energy at 298.15 K (Hartree): -421.786303
Heat capacity at 298.15 K (cal/mol K): 29.394
Atomization energy at 0 K (kcal/mol): -1691.0702390461
Atomization energy at 298.15 K (kcal/mol): -1701.3199710521
Atomization enthalpy at 298.15 K (kcal/mol): -1710.802259551
Atomization free energy at 298.15 K (kcal/mol): -1575.4266054361