Molecule SMILES: c1c(nno1)CCC#N
Rotational constants A, B, C (GHz): 6.99638, 0.72074, 0.67843
Dipole moment mu (Debye): 3.2126
Isotropic polarizability alpha (Bohr^3): 68.18
HOMO energy (Hartree): -0.2885
LUMO energy (Hartree): -0.0546
HOMO-LUMO gap (Hartree): 0.2339
Electronic spatial extent r2 (Bohr^2): 1526.6743
Zero-point vibrational energy (Hartree): 0.100988
Internal energy at 0 K (Hartree): -432.86081
Internal energy at 298.15 K (Hartree): -432.852851
Enthalpy at 298.15 K (Hartree): -432.851907
Free energy at 298.15 K (Hartree): -432.894846
Heat capacity at 298.15 K (cal/mol K): 27.616
Atomization energy at 0 K (kcal/mol): -1449.1837173071
Atomization energy at 298.15 K (kcal/mol): -1456.632249137
Atomization enthalpy at 298.15 K (kcal/mol): -1464.33617713
Atomization free energy at 298.15 K (kcal/mol): -1353.789799127