Molecule SMILES: CC1CCCC1CO
Rotational constants A, B, C (GHz): 2.54653, 1.76433, 1.23441
Dipole moment mu (Debye): 1.2676
Isotropic polarizability alpha (Bohr^3): 77.09
HOMO energy (Hartree): -0.2614
LUMO energy (Hartree): 0.0762
HOMO-LUMO gap (Hartree): 0.3376
Electronic spatial extent r2 (Bohr^2): 1075.5493
Zero-point vibrational energy (Hartree): 0.20145
Internal energy at 0 K (Hartree): -350.219194
Internal energy at 298.15 K (Hartree): -350.210258
Enthalpy at 298.15 K (Hartree): -350.209314
Free energy at 298.15 K (Hartree): -350.252758
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -2022.7056080011
Atomization energy at 298.15 K (kcal/mol): -2036.6507405081
Atomization enthalpy at 298.15 K (kcal/mol): -2049.09926405
Atomization free energy at 298.15 K (kcal/mol): -1876.897616761