Molecule SMILES: CC1CC2CC(C1)C2=O
Rotational constants A, B, C (GHz): 2.74817, 1.31124, 1.30921
Dipole moment mu (Debye): 2.8552
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0057
HOMO-LUMO gap (Hartree): 0.2245
Electronic spatial extent r2 (Bohr^2): 1129.9283
Zero-point vibrational energy (Hartree): 0.184568
Internal energy at 0 K (Hartree): -387.115605
Internal energy at 298.15 K (Hartree): -387.107588
Enthalpy at 298.15 K (Hartree): -387.106644
Free energy at 298.15 K (Hartree): -387.147873
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -2054.1971471661
Atomization energy at 298.15 K (kcal/mol): -2067.8310352091
Atomization enthalpy at 298.15 K (kcal/mol): -2079.685935237
Atomization free energy at 298.15 K (kcal/mol): -1911.8197476291