Molecule SMILES: CCC1(CCCC1)C=O
Rotational constants A, B, C (GHz): 2.05213, 1.38082, 1.10632
Dipole moment mu (Debye): 2.5466
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0192
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 1266.7812
Zero-point vibrational energy (Hartree): 0.205828
Internal energy at 0 K (Hartree): -388.323862
Internal energy at 298.15 K (Hartree): -388.314201
Enthalpy at 298.15 K (Hartree): -388.313257
Free energy at 298.15 K (Hartree): -388.359186
Heat capacity at 298.15 K (cal/mol K): 36.013
Atomization energy at 0 K (kcal/mol): -2184.5376690651
Atomization energy at 298.15 K (kcal/mol): -2198.9170378001
Atomization enthalpy at 298.15 K (kcal/mol): -2211.957929838
Atomization free energy at 298.15 K (kcal/mol): -2030.7069752601