Molecule SMILES: CC1=CCCCC1=NO
Rotational constants A, B, C (GHz): 2.64785, 1.38593, 0.96113
Dipole moment mu (Debye): 0.8177
Isotropic polarizability alpha (Bohr^3): 87.6
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 1247.3091
Zero-point vibrational energy (Hartree): 0.171842
Internal energy at 0 K (Hartree): -403.137444
Internal energy at 298.15 K (Hartree): -403.128748
Enthalpy at 298.15 K (Hartree): -403.127804
Free energy at 298.15 K (Hartree): -403.170584
Heat capacity at 298.15 K (cal/mol K): 33.876
Atomization energy at 0 K (kcal/mol): -1919.2971448731
Atomization energy at 298.15 K (kcal/mol): -1931.6157740521
Atomization enthalpy at 298.15 K (kcal/mol): -1942.877678075
Atomization free energy at 298.15 K (kcal/mol): -1783.8443071511