Molecule SMILES: CC1=C(O)C(=N)OC=N1
Rotational constants A, B, C (GHz): 2.44513, 1.87204, 1.06727
Dipole moment mu (Debye): 1.301
Isotropic polarizability alpha (Bohr^3): 74.45
HOMO energy (Hartree): -0.217
LUMO energy (Hartree): -0.0424
HOMO-LUMO gap (Hartree): 0.1746
Electronic spatial extent r2 (Bohr^2): 1059.2908
Zero-point vibrational energy (Hartree): 0.113292
Internal energy at 0 K (Hartree): -453.992774
Internal energy at 298.15 K (Hartree): -453.984909
Enthalpy at 298.15 K (Hartree): -453.983964
Free energy at 298.15 K (Hartree): -454.025246
Heat capacity at 298.15 K (cal/mol K): 29.46
Atomization energy at 0 K (kcal/mol): -1543.920633564
Atomization energy at 298.15 K (kcal/mol): -1552.3167039841
Atomization enthalpy at 298.15 K (kcal/mol): -1560.6130004731
Atomization free energy at 298.15 K (kcal/mol): -1440.911893669