Molecule SMILES: CC1=CNN=C1OC=N
Rotational constants A, B, C (GHz): 3.21693, 1.17092, 0.86661
Dipole moment mu (Debye): 4.2885
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1284.4795
Zero-point vibrational energy (Hartree): 0.124988
Internal energy at 0 K (Hartree): -434.087857
Internal energy at 298.15 K (Hartree): -434.079102
Enthalpy at 298.15 K (Hartree): -434.078158
Free energy at 298.15 K (Hartree): -434.122461
Heat capacity at 298.15 K (cal/mol K): 30.627
Atomization energy at 0 K (kcal/mol): -1591.315133316
Atomization energy at 298.15 K (kcal/mol): -1600.04127347
Atomization enthalpy at 298.15 K (kcal/mol): -1608.931193473
Atomization free energy at 298.15 K (kcal/mol): -1482.906678476