Molecule SMILES: COC1=NC=NNC1=N
Rotational constants A, B, C (GHz): 2.76666, 1.61831, 1.02766
Dipole moment mu (Debye): 0.8108
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.2179
LUMO energy (Hartree): -0.0472
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1096.6569
Zero-point vibrational energy (Hartree): 0.114686
Internal energy at 0 K (Hartree): -450.130461
Internal energy at 298.15 K (Hartree): -450.122646
Enthalpy at 298.15 K (Hartree): -450.121702
Free energy at 298.15 K (Hartree): -450.163031
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1469.445355408
Atomization energy at 298.15 K (kcal/mol): -1477.872173769
Atomization enthalpy at 298.15 K (kcal/mol): -1486.1690977671
Atomization free energy at 298.15 K (kcal/mol): -1366.137921229