Molecule SMILES: CC1=CNCCC1=NO
Rotational constants A, B, C (GHz): 2.72474, 1.39827, 0.96504
Dipole moment mu (Debye): 2.3908
Isotropic polarizability alpha (Bohr^3): 85.59
HOMO energy (Hartree): -0.1831
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1216.2375
Zero-point vibrational energy (Hartree): 0.160729
Internal energy at 0 K (Hartree): -419.187526
Internal energy at 298.15 K (Hartree): -419.178835
Enthalpy at 298.15 K (Hartree): -419.177891
Free energy at 298.15 K (Hartree): -419.220546
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1802.119879267
Atomization energy at 298.15 K (kcal/mol): -1813.5524657381
Atomization enthalpy at 298.15 K (kcal/mol): -1824.221373756
Atomization free energy at 298.15 K (kcal/mol): -1672.9691144321