Molecule SMILES: NC1=CN=COC1=N
Rotational constants A, B, C (GHz): 3.47258, 2.40103, 1.42099
Dipole moment mu (Debye): 0.9676
Isotropic polarizability alpha (Bohr^3): 66.6
HOMO energy (Hartree): -0.2044
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 802.7626
Zero-point vibrational energy (Hartree): 0.097945
Internal energy at 0 K (Hartree): -394.815508
Internal energy at 298.15 K (Hartree): -394.808981
Enthalpy at 298.15 K (Hartree): -394.808037
Free energy at 298.15 K (Hartree): -394.845946
Heat capacity at 298.15 K (cal/mol K): 25.262
Atomization energy at 0 K (kcal/mol): -1324.604355537
Atomization energy at 298.15 K (kcal/mol): -1332.062300002
Atomization enthalpy at 298.15 K (kcal/mol): -1339.173859499
Atomization free energy at 298.15 K (kcal/mol): -1236.07977838