Molecule SMILES: NC1=NC=C(O1)C1CN1
Rotational constants A, B, C (GHz): 4.0467, 1.12197, 0.93873
Dipole moment mu (Debye): 2.8174
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2014
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1221.6707
Zero-point vibrational energy (Hartree): 0.126782
Internal energy at 0 K (Hartree): -434.073337
Internal energy at 298.15 K (Hartree): -434.065535
Enthalpy at 298.15 K (Hartree): -434.064591
Free energy at 298.15 K (Hartree): -434.106078
Heat capacity at 298.15 K (cal/mol K): 29.32
Atomization energy at 0 K (kcal/mol): -1582.203702636
Atomization energy at 298.15 K (kcal/mol): -1591.527858867
Atomization enthalpy at 298.15 K (kcal/mol): -1600.41777887
Atomization free energy at 298.15 K (kcal/mol): -1472.626198529