Molecule SMILES: CCCC1C2CC2C1=O
Rotational constants A, B, C (GHz): 2.99271, 1.01379, 0.84724
Dipole moment mu (Debye): 3.0201
Isotropic polarizability alpha (Bohr^3): 83.35
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.0092
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1446.8368
Zero-point vibrational energy (Hartree): 0.181954
Internal energy at 0 K (Hartree): -387.089096
Internal energy at 298.15 K (Hartree): -387.079922
Enthalpy at 298.15 K (Hartree): -387.078978
Free energy at 298.15 K (Hartree): -387.12361
Heat capacity at 298.15 K (cal/mol K): 34.191
Atomization energy at 0 K (kcal/mol): -2037.562511085
Atomization energy at 298.15 K (kcal/mol): -2050.4703712151
Atomization enthalpy at 298.15 K (kcal/mol): -2062.325271243
Atomization free energy at 298.15 K (kcal/mol): -1896.5944967621