Molecule SMILES: CN1C2C(N)C2(O)C1=N
Rotational constants A, B, C (GHz): 2.07323, 1.62122, 1.25569
Dipole moment mu (Debye): 3.2002
Isotropic polarizability alpha (Bohr^3): 74.8
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1098.1853
Zero-point vibrational energy (Hartree): 0.146282
Internal energy at 0 K (Hartree): -435.203039
Internal energy at 298.15 K (Hartree): -435.193461
Enthalpy at 298.15 K (Hartree): -435.192517
Free energy at 298.15 K (Hartree): -435.23728
Heat capacity at 298.15 K (cal/mol K): 34.878
Atomization energy at 0 K (kcal/mol): -1663.25025504
Atomization energy at 298.15 K (kcal/mol): -1673.237060775
Atomization enthalpy at 298.15 K (kcal/mol): -1683.312972788
Atomization free energy at 298.15 K (kcal/mol): -1541.243052661