Molecule SMILES: CC1OC1C1=CNN=C1
Rotational constants A, B, C (GHz): 3.82323, 1.07063, 1.01968
Dipole moment mu (Debye): 3.5174
Isotropic polarizability alpha (Bohr^3): 74.81
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0156
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1212.9346
Zero-point vibrational energy (Hartree): 0.137517
Internal energy at 0 K (Hartree): -418.008794
Internal energy at 298.15 K (Hartree): -418.000827
Enthalpy at 298.15 K (Hartree): -417.999883
Free energy at 298.15 K (Hartree): -418.041938
Heat capacity at 298.15 K (cal/mol K): 29.621
Atomization energy at 0 K (kcal/mol): -1690.3065605931
Atomization energy at 298.15 K (kcal/mol): -1700.4163580921
Atomization enthalpy at 298.15 K (kcal/mol): -1709.8992741
Atomization free energy at 298.15 K (kcal/mol): -1574.6045686461