Molecule SMILES: OCCN1C=NOC1=N
Rotational constants A, B, C (GHz): 2.94293, 1.29365, 0.96752
Dipole moment mu (Debye): 4.187
Isotropic polarizability alpha (Bohr^3): 67.71
HOMO energy (Hartree): -0.2193
LUMO energy (Hartree): 0.0077
HOMO-LUMO gap (Hartree): 0.2269
Electronic spatial extent r2 (Bohr^2): 1178.9086
Zero-point vibrational energy (Hartree): 0.124728
Internal energy at 0 K (Hartree): -471.187626
Internal energy at 298.15 K (Hartree): -471.179172
Enthalpy at 298.15 K (Hartree): -471.178227
Free energy at 298.15 K (Hartree): -471.221808
Heat capacity at 298.15 K (cal/mol K): 30.34
Atomization energy at 0 K (kcal/mol): -1517.245225974
Atomization energy at 298.15 K (kcal/mol): -1526.159618828
Atomization enthalpy at 298.15 K (kcal/mol): -1535.048911322
Atomization free energy at 298.15 K (kcal/mol): -1408.315938664