Molecule SMILES: OC12CNC1=NCC2
Rotational constants A, B, C (GHz): 3.2029, 2.39294, 1.76035
Dipole moment mu (Debye): 2.3183
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2395
Electronic spatial extent r2 (Bohr^2): 780.0791
Zero-point vibrational energy (Hartree): 0.132528
Internal energy at 0 K (Hartree): -379.891133
Internal energy at 298.15 K (Hartree): -379.884354
Enthalpy at 298.15 K (Hartree): -379.88341
Free energy at 298.15 K (Hartree): -379.921687
Heat capacity at 298.15 K (cal/mol K): 26.764
Atomization energy at 0 K (kcal/mol): -1520.3212750921
Atomization energy at 298.15 K (kcal/mol): -1530.28737303
Atomization enthalpy at 298.15 K (kcal/mol): -1539.177920542
Atomization free energy at 298.15 K (kcal/mol): -1412.1211532401