Molecule SMILES: OC12CNC1=NC1CC21
Rotational constants A, B, C (GHz): 2.79427, 1.81221, 1.50273
Dipole moment mu (Debye): 1.6919
Isotropic polarizability alpha (Bohr^3): 72.68
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2265
Electronic spatial extent r2 (Bohr^2): 923.8847
Zero-point vibrational energy (Hartree): 0.137837
Internal energy at 0 K (Hartree): -417.956933
Internal energy at 298.15 K (Hartree): -417.949806
Enthalpy at 298.15 K (Hartree): -417.948862
Free energy at 298.15 K (Hartree): -417.988002
Heat capacity at 298.15 K (cal/mol K): 29.158
Atomization energy at 0 K (kcal/mol): -1657.763316344
Atomization energy at 298.15 K (kcal/mol): -1668.4002214031
Atomization enthalpy at 298.15 K (kcal/mol): -1677.883137411
Atomization free energy at 298.15 K (kcal/mol): -1540.759243222