Molecule SMILES: CCC1=CCOC1=N
Rotational constants A, B, C (GHz): 3.44386, 1.7577, 1.2744
Dipole moment mu (Debye): 2.8951
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0228
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 977.1992
Zero-point vibrational energy (Hartree): 0.143267
Internal energy at 0 K (Hartree): -363.897892
Internal energy at 298.15 K (Hartree): -363.890221
Enthalpy at 298.15 K (Hartree): -363.889277
Free energy at 298.15 K (Hartree): -363.930059
Heat capacity at 298.15 K (cal/mol K): 28.372
Atomization energy at 0 K (kcal/mol): -1673.1667797671
Atomization energy at 298.15 K (kcal/mol): -1683.4623199301
Atomization enthalpy at 298.15 K (kcal/mol): -1692.945863447
Atomization free energy at 298.15 K (kcal/mol): -1559.6014559651