Molecule SMILES: CC1=CCC(=O)C2CC12
Rotational constants A, B, C (GHz): 2.9664, 1.38459, 1.07297
Dipole moment mu (Debye): 3.3419
Isotropic polarizability alpha (Bohr^3): 82.08
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2134
Electronic spatial extent r2 (Bohr^2): 1160.5819
Zero-point vibrational energy (Hartree): 0.159918
Internal energy at 0 K (Hartree): -385.922475
Internal energy at 298.15 K (Hartree): -385.914317
Enthalpy at 298.15 K (Hartree): -385.913373
Free energy at 298.15 K (Hartree): -385.955164
Heat capacity at 298.15 K (cal/mol K): 31.742
Atomization energy at 0 K (kcal/mol): -1933.3489539101
Atomization energy at 298.15 K (kcal/mol): -1945.1172576961
Atomization enthalpy at 298.15 K (kcal/mol): -1955.786165714
Atomization free energy at 298.15 K (kcal/mol): -1804.6066974341