Molecule SMILES: OC1CN=C2NC3C1C23
Rotational constants A, B, C (GHz): 2.84641, 1.8574, 1.65986
Dipole moment mu (Debye): 3.7969
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): -0.038
HOMO-LUMO gap (Hartree): 0.1976
Electronic spatial extent r2 (Bohr^2): 878.8657
Zero-point vibrational energy (Hartree): 0.137831
Internal energy at 0 K (Hartree): -417.906082
Internal energy at 298.15 K (Hartree): -417.899299
Enthalpy at 298.15 K (Hartree): -417.898355
Free energy at 298.15 K (Hartree): -417.936885
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1625.8538561851
Atomization energy at 298.15 K (kcal/mol): -1636.70662434
Atomization enthalpy at 298.15 K (kcal/mol): -1646.189540348
Atomization free energy at 298.15 K (kcal/mol): -1508.682865669