Molecule SMILES: C1C2OC3=CNN=C3C12
Rotational constants A, B, C (GHz): 4.11434, 1.62437, 1.26897
Dipole moment mu (Debye): 0.7115
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2068
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 940.8081
Zero-point vibrational energy (Hartree): 0.116238
Internal energy at 0 K (Hartree): -416.793993
Internal energy at 298.15 K (Hartree): -416.787735
Enthalpy at 298.15 K (Hartree): -416.786791
Free energy at 298.15 K (Hartree): -416.824385
Heat capacity at 298.15 K (cal/mol K): 25.676
Atomization energy at 0 K (kcal/mol): -1555.859619798
Atomization energy at 298.15 K (kcal/mol): -1565.26472469
Atomization enthalpy at 298.15 K (kcal/mol): -1573.561648688
Atomization free energy at 298.15 K (kcal/mol): -1451.8016848551