Molecule SMILES: CCC1CCCC1=NO
Rotational constants A, B, C (GHz): 1.798, 1.543, 0.87885
Dipole moment mu (Debye): 0.7698
Isotropic polarizability alpha (Bohr^3): 85.56
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1372.2256
Zero-point vibrational energy (Hartree): 0.194241
Internal energy at 0 K (Hartree): -404.336605
Internal energy at 298.15 K (Hartree): -404.32707
Enthalpy at 298.15 K (Hartree): -404.326126
Free energy at 298.15 K (Hartree): -404.371129
Heat capacity at 298.15 K (cal/mol K): 36.07
Atomization energy at 0 K (kcal/mol): -2043.9298449081
Atomization energy at 298.15 K (kcal/mol): -2057.4990995241
Atomization enthalpy at 298.15 K (kcal/mol): -2069.946995557
Atomization free energy at 298.15 K (kcal/mol): -1895.9745178701