Molecule SMILES: OC1CC11C=CC2NC12
Rotational constants A, B, C (GHz): 3.30321, 1.33268, 1.22497
Dipole moment mu (Debye): 2.5229
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.2208
LUMO energy (Hartree): 0.016
HOMO-LUMO gap (Hartree): 0.2369
Electronic spatial extent r2 (Bohr^2): 1077.3314
Zero-point vibrational energy (Hartree): 0.148591
Internal energy at 0 K (Hartree): -401.902036
Internal energy at 298.15 K (Hartree): -401.894408
Enthalpy at 298.15 K (Hartree): -401.893463
Free energy at 298.15 K (Hartree): -401.933892
Heat capacity at 298.15 K (cal/mol K): 30.699
Atomization energy at 0 K (kcal/mol): -1771.9191261151
Atomization energy at 298.15 K (kcal/mol): -1783.130829418
Atomization enthalpy at 298.15 K (kcal/mol): -1793.206113922
Atomization free energy at 298.15 K (kcal/mol): -1649.0315286091