Molecule SMILES: CC1=CCCC1=NO
Rotational constants A, B, C (GHz): 3.30102, 1.8717, 1.22122
Dipole moment mu (Debye): 0.9503
Isotropic polarizability alpha (Bohr^3): 76.18
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 976.3459
Zero-point vibrational energy (Hartree): 0.142093
Internal energy at 0 K (Hartree): -363.848521
Internal energy at 298.15 K (Hartree): -363.840458
Enthalpy at 298.15 K (Hartree): -363.839514
Free energy at 298.15 K (Hartree): -363.881886
Heat capacity at 298.15 K (cal/mol K): 29.757
Atomization energy at 0 K (kcal/mol): -1642.1860329281
Atomization energy at 298.15 K (kcal/mol): -1652.2355895631
Atomization enthalpy at 298.15 K (kcal/mol): -1661.71913308
Atomization free energy at 298.15 K (kcal/mol): -1529.3724649081