Molecule SMILES: NC1=NCCOC1C#N
Rotational constants A, B, C (GHz): 2.65207, 1.52067, 1.04796
Dipole moment mu (Debye): 2.8272
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2454
Electronic spatial extent r2 (Bohr^2): 1108.0166
Zero-point vibrational energy (Hartree): 0.125984
Internal energy at 0 K (Hartree): -434.080714
Internal energy at 298.15 K (Hartree): -434.072657
Enthalpy at 298.15 K (Hartree): -434.071713
Free energy at 298.15 K (Hartree): -434.113443
Heat capacity at 298.15 K (cal/mol K): 30.344
Atomization energy at 0 K (kcal/mol): -1586.832836529
Atomization energy at 298.15 K (kcal/mol): -1595.996977965
Atomization enthalpy at 298.15 K (kcal/mol): -1604.886897968
Atomization free energy at 298.15 K (kcal/mol): -1477.247802314