Molecule SMILES: OC12C3C4C1NC2CN34
Rotational constants A, B, C (GHz): 2.62509, 2.10777, 1.84517
Dipole moment mu (Debye): 1.1199
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2167
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 834.5812
Zero-point vibrational energy (Hartree): 0.138895
Internal energy at 0 K (Hartree): -417.931302
Internal energy at 298.15 K (Hartree): -417.924997
Enthalpy at 298.15 K (Hartree): -417.924053
Free energy at 298.15 K (Hartree): -417.961481
Heat capacity at 298.15 K (cal/mol K): 26.977
Atomization energy at 0 K (kcal/mol): -1641.6796331651
Atomization energy at 298.15 K (kcal/mol): -1652.8323506221
Atomization enthalpy at 298.15 K (kcal/mol): -1662.31526663
Atomization free energy at 298.15 K (kcal/mol): -1524.117077033