Molecule SMILES: CC1=NC2C3N1CC23O
Rotational constants A, B, C (GHz): 4.1243, 1.4034, 1.25996
Dipole moment mu (Debye): 1.2086
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.218
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1017.7699
Zero-point vibrational energy (Hartree): 0.136319
Internal energy at 0 K (Hartree): -417.956803
Internal energy at 298.15 K (Hartree): -417.949277
Enthalpy at 298.15 K (Hartree): -417.948333
Free energy at 298.15 K (Hartree): -417.988348
Heat capacity at 298.15 K (cal/mol K): 29.824
Atomization energy at 0 K (kcal/mol): -1657.681740174
Atomization energy at 298.15 K (kcal/mol): -1668.068269142
Atomization enthalpy at 298.15 K (kcal/mol): -1677.55118515
Atomization free energy at 298.15 K (kcal/mol): -1540.976361336