Molecule SMILES: NC1=NC(COC1)C#N
Rotational constants A, B, C (GHz): 2.72031, 1.36642, 1.09183
Dipole moment mu (Debye): 5.2427
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1116.6476
Zero-point vibrational energy (Hartree): 0.126108
Internal energy at 0 K (Hartree): -434.084011
Internal energy at 298.15 K (Hartree): -434.075905
Enthalpy at 298.15 K (Hartree): -434.074961
Free energy at 298.15 K (Hartree): -434.116864
Heat capacity at 298.15 K (cal/mol K): 30.345
Atomization energy at 0 K (kcal/mol): -1588.901733702
Atomization energy at 298.15 K (kcal/mol): -1598.035127197
Atomization enthalpy at 298.15 K (kcal/mol): -1606.9250472
Atomization free energy at 298.15 K (kcal/mol): -1479.394510603