Molecule SMILES: CC12CC1(CO)C(=O)C2
Rotational constants A, B, C (GHz): 2.34076, 1.48153, 1.08998
Dipole moment mu (Debye): 3.6796
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1165.6637
Zero-point vibrational energy (Hartree): 0.158036
Internal energy at 0 K (Hartree): -423.021128
Internal energy at 298.15 K (Hartree): -423.012035
Enthalpy at 298.15 K (Hartree): -423.011091
Free energy at 298.15 K (Hartree): -423.05519
Heat capacity at 298.15 K (cal/mol K): 33.904
Atomization energy at 0 K (kcal/mol): -1858.578746524
Atomization energy at 298.15 K (kcal/mol): -1869.7597018861
Atomization enthalpy at 298.15 K (kcal/mol): -1880.4286099041
Atomization free energy at 298.15 K (kcal/mol): -1730.442036233