Molecule SMILES: C1C2CN1C1=C2ON=C1
Rotational constants A, B, C (GHz): 4.23453, 1.61867, 1.40636
Dipole moment mu (Debye): 3.2671
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2315
LUMO energy (Hartree): -0.0127
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 899.2605
Zero-point vibrational energy (Hartree): 0.116072
Internal energy at 0 K (Hartree): -416.707855
Internal energy at 298.15 K (Hartree): -416.702015
Enthalpy at 298.15 K (Hartree): -416.701071
Free energy at 298.15 K (Hartree): -416.738072
Heat capacity at 298.15 K (cal/mol K): 23.987
Atomization energy at 0 K (kcal/mol): -1501.807249556
Atomization energy at 298.15 K (kcal/mol): -1511.4746532101
Atomization enthalpy at 298.15 K (kcal/mol): -1519.771577208
Atomization free energy at 298.15 K (kcal/mol): -1397.639500538