Molecule SMILES: CCC1C2CC1C2C=O
Rotational constants A, B, C (GHz): 2.53737, 1.21825, 0.97405
Dipole moment mu (Debye): 2.4258
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 1304.8422
Zero-point vibrational energy (Hartree): 0.182132
Internal energy at 0 K (Hartree): -387.046988
Internal energy at 298.15 K (Hartree): -387.038142
Enthalpy at 298.15 K (Hartree): -387.037198
Free energy at 298.15 K (Hartree): -387.081075
Heat capacity at 298.15 K (cal/mol K): 33.233
Atomization energy at 0 K (kcal/mol): -2011.1393621131
Atomization energy at 298.15 K (kcal/mol): -2024.2530451951
Atomization enthalpy at 298.15 K (kcal/mol): -2036.107945223
Atomization free energy at 298.15 K (kcal/mol): -1869.9034014471