Molecule SMILES: CC1CC23CC(C12)C3=O
Rotational constants A, B, C (GHz): 3.76338, 1.28544, 1.18715
Dipole moment mu (Debye): 3.3958
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0145
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 1102.8907
Zero-point vibrational energy (Hartree): 0.159556
Internal energy at 0 K (Hartree): -385.794654
Internal energy at 298.15 K (Hartree): -385.786876
Enthalpy at 298.15 K (Hartree): -385.785931
Free energy at 298.15 K (Hartree): -385.826671
Heat capacity at 298.15 K (cal/mol K): 30.93
Atomization energy at 0 K (kcal/mol): -1853.140126021
Atomization energy at 298.15 K (kcal/mol): -1865.1468832271
Atomization enthalpy at 298.15 K (kcal/mol): -1875.815163736
Atomization free energy at 298.15 K (kcal/mol): -1723.976183497