Molecule SMILES: CC12CC1C(CO)CC2
Rotational constants A, B, C (GHz): 3.68781, 1.01111, 0.90322
Dipole moment mu (Debye): 1.1582
Isotropic polarizability alpha (Bohr^3): 85.51
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3342
Electronic spatial extent r2 (Bohr^2): 1387.0183
Zero-point vibrational energy (Hartree): 0.206518
Internal energy at 0 K (Hartree): -388.296207
Internal energy at 298.15 K (Hartree): -388.286932
Enthalpy at 298.15 K (Hartree): -388.285988
Free energy at 298.15 K (Hartree): -388.329867
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -2167.18390767
Atomization energy at 298.15 K (kcal/mol): -2181.8054948791
Atomization enthalpy at 298.15 K (kcal/mol): -2194.846386917
Atomization free energy at 298.15 K (kcal/mol): -2012.3090388891