Molecule SMILES: CCC12CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 3.99269, 1.10588, 0.99104
Dipole moment mu (Debye): 3.8474
Isotropic polarizability alpha (Bohr^3): 81.99
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0492
HOMO-LUMO gap (Hartree): 0.1862
Electronic spatial extent r2 (Bohr^2): 1245.3994
Zero-point vibrational energy (Hartree): 0.159563
Internal energy at 0 K (Hartree): -385.916911
Internal energy at 298.15 K (Hartree): -385.908587
Enthalpy at 298.15 K (Hartree): -385.907643
Free energy at 298.15 K (Hartree): -385.949886
Heat capacity at 298.15 K (cal/mol K): 32.007
Atomization energy at 0 K (kcal/mol): -1929.8574938341
Atomization energy at 298.15 K (kcal/mol): -1941.5216311261
Atomization enthalpy at 298.15 K (kcal/mol): -1952.190539144
Atomization free energy at 298.15 K (kcal/mol): -1801.2947049321