Molecule SMILES: CC1=CC(=N)ON=C1
Rotational constants A, B, C (GHz): 3.90872, 1.86779, 1.27381
Dipole moment mu (Debye): 3.8225
Isotropic polarizability alpha (Bohr^3): 69.65
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): -0.0695
HOMO-LUMO gap (Hartree): 0.1673
Electronic spatial extent r2 (Bohr^2): 909.5698
Zero-point vibrational energy (Hartree): 0.107325
Internal energy at 0 K (Hartree): -378.711668
Internal energy at 298.15 K (Hartree): -378.704625
Enthalpy at 298.15 K (Hartree): -378.70368
Free energy at 298.15 K (Hartree): -378.743005
Heat capacity at 298.15 K (cal/mol K): 26.044
Atomization energy at 0 K (kcal/mol): -1408.047992321
Atomization energy at 298.15 K (kcal/mol): -1416.0713223951
Atomization enthalpy at 298.15 K (kcal/mol): -1423.7752503881
Atomization free energy at 298.15 K (kcal/mol): -1313.710171788