Molecule SMILES: OC1CNC2=C1OC=N2
Rotational constants A, B, C (GHz): 3.07655, 1.6364, 1.12461
Dipole moment mu (Debye): 1.3493
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0077
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1016.3069
Zero-point vibrational energy (Hartree): 0.11554
Internal energy at 0 K (Hartree): -453.950126
Internal energy at 298.15 K (Hartree): -453.942985
Enthalpy at 298.15 K (Hartree): -453.942041
Free energy at 298.15 K (Hartree): -453.982427
Heat capacity at 298.15 K (cal/mol K): 27.013
Atomization energy at 0 K (kcal/mol): -1517.1586297321
Atomization energy at 298.15 K (kcal/mol): -1526.009016668
Atomization enthalpy at 298.15 K (kcal/mol): -1534.305940666
Atomization free energy at 298.15 K (kcal/mol): -1414.042585798