Molecule SMILES: C1C2OC1C1=NNC=C21
Rotational constants A, B, C (GHz): 4.26173, 1.59184, 1.38821
Dipole moment mu (Debye): 2.7427
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0188
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 906.9282
Zero-point vibrational energy (Hartree): 0.116759
Internal energy at 0 K (Hartree): -416.762569
Internal energy at 298.15 K (Hartree): -416.756579
Enthalpy at 298.15 K (Hartree): -416.755634
Free energy at 298.15 K (Hartree): -416.792768
Heat capacity at 298.15 K (cal/mol K): 24.694
Atomization energy at 0 K (kcal/mol): -1536.140776982
Atomization energy at 298.15 K (kcal/mol): -1545.714054286
Atomization enthalpy at 298.15 K (kcal/mol): -1554.010350775
Atomization free energy at 298.15 K (kcal/mol): -1431.9617328021