Molecule SMILES: CC1C=CCCC1=NO
Rotational constants A, B, C (GHz): 2.25272, 1.45599, 1.0251
Dipole moment mu (Debye): 0.649
Isotropic polarizability alpha (Bohr^3): 84.22
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1221.5689
Zero-point vibrational energy (Hartree): 0.171494
Internal energy at 0 K (Hartree): -403.131187
Internal energy at 298.15 K (Hartree): -403.122325
Enthalpy at 298.15 K (Hartree): -403.121381
Free energy at 298.15 K (Hartree): -403.16467
Heat capacity at 298.15 K (cal/mol K): 34.063
Atomization energy at 0 K (kcal/mol): -1915.3708210601
Atomization energy at 298.15 K (kcal/mol): -1927.5852837451
Atomization enthalpy at 298.15 K (kcal/mol): -1938.847187768
Atomization free energy at 298.15 K (kcal/mol): -1780.1332189251