Molecule SMILES: NC1=COC(=N)C=N1
Rotational constants A, B, C (GHz): 5.70973, 1.63264, 1.2714
Dipole moment mu (Debye): 3.3692
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0657
HOMO-LUMO gap (Hartree): 0.1345
Electronic spatial extent r2 (Bohr^2): 886.6245
Zero-point vibrational energy (Hartree): 0.097088
Internal energy at 0 K (Hartree): -394.794407
Internal energy at 298.15 K (Hartree): -394.787627
Enthalpy at 298.15 K (Hartree): -394.786683
Free energy at 298.15 K (Hartree): -394.825308
Heat capacity at 298.15 K (cal/mol K): 25.671
Atomization energy at 0 K (kcal/mol): -1311.363288128
Atomization energy at 298.15 K (kcal/mol): -1318.662472816
Atomization enthalpy at 298.15 K (kcal/mol): -1325.774032313
Atomization free energy at 298.15 K (kcal/mol): -1223.129247638