Molecule SMILES: OC1C(NC1=N)C1CN1
Rotational constants A, B, C (GHz): 3.24294, 1.12855, 0.94735
Dipole moment mu (Debye): 3.3011
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): 0.0147
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1253.5312
Zero-point vibrational energy (Hartree): 0.148334
Internal energy at 0 K (Hartree): -435.220102
Internal energy at 298.15 K (Hartree): -435.211359
Enthalpy at 298.15 K (Hartree): -435.210415
Free energy at 298.15 K (Hartree): -435.253983
Heat capacity at 298.15 K (cal/mol K): 32.336
Atomization energy at 0 K (kcal/mol): -1673.957441107
Atomization energy at 298.15 K (kcal/mol): -1684.468216857
Atomization enthalpy at 298.15 K (kcal/mol): -1694.54412887
Atomization free energy at 298.15 K (kcal/mol): -1551.724335488