Molecule SMILES: CN1C2C=CC1C2O
Rotational constants A, B, C (GHz): 3.22455, 2.26487, 1.78685
Dipole moment mu (Debye): 2.093
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 800.2323
Zero-point vibrational energy (Hartree): 0.142006
Internal energy at 0 K (Hartree): -363.788043
Internal energy at 298.15 K (Hartree): -363.780852
Enthalpy at 298.15 K (Hartree): -363.779908
Free energy at 298.15 K (Hartree): -363.818842
Heat capacity at 298.15 K (cal/mol K): 28.569
Atomization energy at 0 K (kcal/mol): -1604.235543626
Atomization energy at 298.15 K (kcal/mol): -1614.832288109
Atomization enthalpy at 298.15 K (kcal/mol): -1624.315831626
Atomization free energy at 298.15 K (kcal/mol): -1489.811787512