Molecule SMILES: CN1CC2NC2C1C=O
Rotational constants A, B, C (GHz): 2.35115, 1.59903, 1.06028
Dipole moment mu (Debye): 3.6176
Isotropic polarizability alpha (Bohr^3): 76.76
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1145.6312
Zero-point vibrational energy (Hartree): 0.159384
Internal energy at 0 K (Hartree): -419.181004
Internal energy at 298.15 K (Hartree): -419.172446
Enthalpy at 298.15 K (Hartree): -419.171502
Free energy at 298.15 K (Hartree): -419.214786
Heat capacity at 298.15 K (cal/mol K): 31.664
Atomization energy at 0 K (kcal/mol): -1798.027265569
Atomization energy at 298.15 K (kcal/mol): -1809.543310737
Atomization enthalpy at 298.15 K (kcal/mol): -1820.212218755
Atomization free energy at 298.15 K (kcal/mol): -1669.354662592