Molecule SMILES: NC1=NC(CO1)C1CN1
Rotational constants A, B, C (GHz): 4.31906, 0.99286, 0.85687
Dipole moment mu (Debye): 2.7021
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2251
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.2766
Electronic spatial extent r2 (Bohr^2): 1334.6027
Zero-point vibrational energy (Hartree): 0.149973
Internal energy at 0 K (Hartree): -435.258274
Internal energy at 298.15 K (Hartree): -435.249886
Enthalpy at 298.15 K (Hartree): -435.248942
Free energy at 298.15 K (Hartree): -435.29248
Heat capacity at 298.15 K (cal/mol K): 31.064
Atomization energy at 0 K (kcal/mol): -1697.910714655
Atomization energy at 298.15 K (kcal/mol): -1708.6442561
Atomization enthalpy at 298.15 K (kcal/mol): -1718.720168113
Atomization free energy at 298.15 K (kcal/mol): -1575.881549461