Molecule SMILES: CC1=CCOC1=N
Rotational constants A, B, C (GHz): 3.93021, 3.13743, 1.78323
Dipole moment mu (Debye): 2.9725
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2201
Electronic spatial extent r2 (Bohr^2): 692.0784
Zero-point vibrational energy (Hartree): 0.114427
Internal energy at 0 K (Hartree): -324.61015
Internal energy at 298.15 K (Hartree): -324.603684
Enthalpy at 298.15 K (Hartree): -324.60274
Free energy at 298.15 K (Hartree): -324.640433
Heat capacity at 298.15 K (cal/mol K): 23.651
Atomization energy at 0 K (kcal/mol): -1396.796755951
Atomization energy at 298.15 K (kcal/mol): -1405.182158718
Atomization enthalpy at 298.15 K (kcal/mol): -1412.887341729
Atomization free energy at 298.15 K (kcal/mol): -1304.54728537