Molecule SMILES: c1nc(on1)CCC#N
Rotational constants A, B, C (GHz): 7.51379, 0.74278, 0.68159
Dipole moment mu (Debye): 2.4099
Isotropic polarizability alpha (Bohr^3): 67.27
HOMO energy (Hartree): -0.3045
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 1508.0537
Zero-point vibrational energy (Hartree): 0.101873
Internal energy at 0 K (Hartree): -432.886721
Internal energy at 298.15 K (Hartree): -432.878818
Enthalpy at 298.15 K (Hartree): -432.877873
Free energy at 298.15 K (Hartree): -432.921094
Heat capacity at 298.15 K (cal/mol K): 27.004
Atomization energy at 0 K (kcal/mol): -1465.4431030061
Atomization energy at 298.15 K (kcal/mol): -1472.9267753401
Atomization enthalpy at 298.15 K (kcal/mol): -1480.630075824
Atomization free energy at 298.15 K (kcal/mol): -1370.260655359