Molecule SMILES: CCCC1(CN1)C1CO1
Rotational constants A, B, C (GHz): 3.02422, 0.96005, 0.80593
Dipole moment mu (Debye): 2.4598
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0725
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1510.2624
Zero-point vibrational energy (Hartree): 0.1935
Internal energy at 0 K (Hartree): -404.300751
Internal energy at 298.15 K (Hartree): -404.291021
Enthalpy at 298.15 K (Hartree): -404.290076
Free energy at 298.15 K (Hartree): -404.336036
Heat capacity at 298.15 K (cal/mol K): 35.843
Atomization energy at 0 K (kcal/mol): -2021.431137222
Atomization energy at 298.15 K (kcal/mol): -2034.8780275831
Atomization enthalpy at 298.15 K (kcal/mol): -2047.325296107
Atomization free energy at 298.15 K (kcal/mol): -1873.953344533