Molecule SMILES: CC1OC1C1=NOC=N1
Rotational constants A, B, C (GHz): 3.96245, 1.13636, 1.04925
Dipole moment mu (Debye): 2.3927
Isotropic polarizability alpha (Bohr^3): 67.06
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.0356
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1147.7276
Zero-point vibrational energy (Hartree): 0.112675
Internal energy at 0 K (Hartree): -453.922846
Internal energy at 298.15 K (Hartree): -453.915233
Enthalpy at 298.15 K (Hartree): -453.914289
Free energy at 298.15 K (Hartree): -453.955795
Heat capacity at 298.15 K (cal/mol K): 27.469
Atomization energy at 0 K (kcal/mol): -1500.040184212
Atomization energy at 298.15 K (kcal/mol): -1508.5943869001
Atomization enthalpy at 298.15 K (kcal/mol): -1516.8913108981
Atomization free energy at 298.15 K (kcal/mol): -1397.33076611