Molecule SMILES: CC(=N)OC1=NOC=C1
Rotational constants A, B, C (GHz): 4.95074, 1.03599, 0.86129
Dipole moment mu (Debye): 3.8871
Isotropic polarizability alpha (Bohr^3): 69.27
HOMO energy (Hartree): -0.2655
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1279.3455
Zero-point vibrational energy (Hartree): 0.11216
Internal energy at 0 K (Hartree): -453.943053
Internal energy at 298.15 K (Hartree): -453.934997
Enthalpy at 298.15 K (Hartree): -453.934053
Free energy at 298.15 K (Hartree): -453.976973
Heat capacity at 298.15 K (cal/mol K): 28.891
Atomization energy at 0 K (kcal/mol): -1512.720258575
Atomization energy at 298.15 K (kcal/mol): -1520.996474776
Atomization enthalpy at 298.15 K (kcal/mol): -1529.293398774
Atomization free energy at 298.15 K (kcal/mol): -1410.620151712