Molecule SMILES: CC1=CC(=N)OC=N1
Rotational constants A, B, C (GHz): 4.11458, 1.86264, 1.2924
Dipole moment mu (Debye): 1.6587
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): -0.0504
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 898.3822
Zero-point vibrational energy (Hartree): 0.108346
Internal energy at 0 K (Hartree): -378.764992
Internal energy at 298.15 K (Hartree): -378.758118
Enthalpy at 298.15 K (Hartree): -378.757174
Free energy at 298.15 K (Hartree): -378.796092
Heat capacity at 298.15 K (cal/mol K): 25.551
Atomization energy at 0 K (kcal/mol): -1441.509282237
Atomization energy at 298.15 K (kcal/mol): -1449.6386613321
Atomization enthalpy at 298.15 K (kcal/mol): -1457.3432168341
Atomization free energy at 298.15 K (kcal/mol): -1347.022742071