Molecule SMILES: CC1C=CCC1=NO
Rotational constants A, B, C (GHz): 3.18941, 1.81762, 1.23492
Dipole moment mu (Debye): 0.5562
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 977.5379
Zero-point vibrational energy (Hartree): 0.141812
Internal energy at 0 K (Hartree): -363.840516
Internal energy at 298.15 K (Hartree): -363.832645
Enthalpy at 298.15 K (Hartree): -363.831701
Free energy at 298.15 K (Hartree): -363.87272
Heat capacity at 298.15 K (cal/mol K): 29.649
Atomization energy at 0 K (kcal/mol): -1637.162823383
Atomization energy at 298.15 K (kcal/mol): -1647.3328617461
Atomization enthalpy at 298.15 K (kcal/mol): -1656.816405263
Atomization free energy at 298.15 K (kcal/mol): -1523.6207174141