Molecule SMILES: C1OC1C1=CNN=C1
Rotational constants A, B, C (GHz): 6.32754, 1.38792, 1.23061
Dipole moment mu (Debye): 3.3962
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 941.6202
Zero-point vibrational energy (Hartree): 0.109512
Internal energy at 0 K (Hartree): -378.713043
Internal energy at 298.15 K (Hartree): -378.706465
Enthalpy at 298.15 K (Hartree): -378.705521
Free energy at 298.15 K (Hartree): -378.744535
Heat capacity at 298.15 K (cal/mol K): 24.066
Atomization energy at 0 K (kcal/mol): -1408.9108171961
Atomization energy at 298.15 K (kcal/mol): -1417.2259389551
Atomization enthalpy at 298.15 K (kcal/mol): -1424.930494457
Atomization free energy at 298.15 K (kcal/mol): -1314.670260558