Molecule SMILES: CCC1=CN=NOC1=N
Rotational constants A, B, C (GHz): 2.88498, 1.42344, 1.02825
Dipole moment mu (Debye): 2.625
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2591
LUMO energy (Hartree): -0.0928
HOMO-LUMO gap (Hartree): 0.1662
Electronic spatial extent r2 (Bohr^2): 1139.2542
Zero-point vibrational energy (Hartree): 0.123439
Internal energy at 0 K (Hartree): -434.033357
Internal energy at 298.15 K (Hartree): -434.025015
Enthalpy at 298.15 K (Hartree): -434.024071
Free energy at 298.15 K (Hartree): -434.066652
Heat capacity at 298.15 K (cal/mol K): 30.525
Atomization energy at 0 K (kcal/mol): -1557.115892816
Atomization energy at 298.15 K (kcal/mol): -1566.101194187
Atomization enthalpy at 298.15 K (kcal/mol): -1574.99111419
Atomization free energy at 298.15 K (kcal/mol): -1447.886028695