Molecule SMILES: C1OC11C2C3C=CC1N23
Rotational constants A, B, C (GHz): 3.57774, 1.6885, 1.48429
Dipole moment mu (Debye): 2.937
Isotropic polarizability alpha (Bohr^3): 71.66
HOMO energy (Hartree): -0.2187
LUMO energy (Hartree): -0.0091
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 900.6277
Zero-point vibrational energy (Hartree): 0.1257
Internal energy at 0 K (Hartree): -400.671986
Internal energy at 298.15 K (Hartree): -400.665622
Enthalpy at 298.15 K (Hartree): -400.664678
Free energy at 298.15 K (Hartree): -400.702495
Heat capacity at 298.15 K (cal/mol K): 26.288
Atomization energy at 0 K (kcal/mol): -1627.9033005791
Atomization energy at 298.15 K (kcal/mol): -1638.1310697701
Atomization enthalpy at 298.15 K (kcal/mol): -1647.020989773
Atomization free energy at 298.15 K (kcal/mol): -1517.5414102221