Molecule SMILES: CC1=CC2OC11CNC21
Rotational constants A, B, C (GHz): 2.32076, 2.17367, 1.50948
Dipole moment mu (Debye): 1.6494
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): -0.0003
HOMO-LUMO gap (Hartree): 0.2227
Electronic spatial extent r2 (Bohr^2): 937.7209
Zero-point vibrational energy (Hartree): 0.147473
Internal energy at 0 K (Hartree): -401.793377
Internal energy at 298.15 K (Hartree): -401.786019
Enthalpy at 298.15 K (Hartree): -401.785075
Free energy at 298.15 K (Hartree): -401.824701
Heat capacity at 298.15 K (cal/mol K): 30.088
Atomization energy at 0 K (kcal/mol): -1703.7346256841
Atomization energy at 298.15 K (kcal/mol): -1715.115756417
Atomization enthalpy at 298.15 K (kcal/mol): -1725.19166843
Atomization free energy at 298.15 K (kcal/mol): -1580.51319339