Molecule SMILES: CN1CCC2NC2C1=O
Rotational constants A, B, C (GHz): 2.54516, 1.70179, 1.11981
Dipole moment mu (Debye): 3.9665
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1101.1685
Zero-point vibrational energy (Hartree): 0.161866
Internal energy at 0 K (Hartree): -419.220439
Internal energy at 298.15 K (Hartree): -419.212209
Enthalpy at 298.15 K (Hartree): -419.211265
Free energy at 298.15 K (Hartree): -419.253392
Heat capacity at 298.15 K (cal/mol K): 31.054
Atomization energy at 0 K (kcal/mol): -1822.773082984
Atomization energy at 298.15 K (kcal/mol): -1834.494951104
Atomization enthalpy at 298.15 K (kcal/mol): -1845.163859122
Atomization free energy at 298.15 K (kcal/mol): -1693.580275046