Molecule SMILES: CC1=COC(=N)C=N1
Rotational constants A, B, C (GHz): 5.60592, 1.60682, 1.25859
Dipole moment mu (Debye): 2.7772
Isotropic polarizability alpha (Bohr^3): 70.24
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): -0.0664
HOMO-LUMO gap (Hartree): 0.1594
Electronic spatial extent r2 (Bohr^2): 922.4919
Zero-point vibrational energy (Hartree): 0.108015
Internal energy at 0 K (Hartree): -378.74679
Internal energy at 298.15 K (Hartree): -378.739872
Enthalpy at 298.15 K (Hartree): -378.738928
Free energy at 298.15 K (Hartree): -378.777947
Heat capacity at 298.15 K (cal/mol K): 25.753
Atomization energy at 0 K (kcal/mol): -1430.087363419
Atomization energy at 298.15 K (kcal/mol): -1438.189132118
Atomization enthalpy at 298.15 K (kcal/mol): -1445.89368762
Atomization free energy at 298.15 K (kcal/mol): -1335.636591266