Molecule SMILES: COC1C=CCC2NC12
Rotational constants A, B, C (GHz): 3.18971, 1.29231, 1.01711
Dipole moment mu (Debye): 1.9651
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1220.1632
Zero-point vibrational energy (Hartree): 0.172236
Internal energy at 0 K (Hartree): -403.120807
Internal energy at 298.15 K (Hartree): -403.112421
Enthalpy at 298.15 K (Hartree): -403.111477
Free energy at 298.15 K (Hartree): -403.154029
Heat capacity at 298.15 K (cal/mol K): 31.999
Atomization energy at 0 K (kcal/mol): -1908.8572776401
Atomization energy at 298.15 K (kcal/mol): -1921.370434609
Atomization enthalpy at 298.15 K (kcal/mol): -1932.632338632
Atomization free energy at 298.15 K (kcal/mol): -1773.455895656