Molecule SMILES: CN1C2CC2CNC1=O
Rotational constants A, B, C (GHz): 2.52817, 1.76791, 1.17617
Dipole moment mu (Debye): 3.7456
Isotropic polarizability alpha (Bohr^3): 76.33
HOMO energy (Hartree): -0.2196
LUMO energy (Hartree): 0.0594
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1069.6374
Zero-point vibrational energy (Hartree): 0.161986
Internal energy at 0 K (Hartree): -419.241647
Internal energy at 298.15 K (Hartree): -419.233395
Enthalpy at 298.15 K (Hartree): -419.232451
Free energy at 298.15 K (Hartree): -419.274541
Heat capacity at 298.15 K (cal/mol K): 31.353
Atomization energy at 0 K (kcal/mol): -1836.081293856
Atomization energy at 298.15 K (kcal/mol): -1847.789356778
Atomization enthalpy at 298.15 K (kcal/mol): -1858.458264796
Atomization free energy at 298.15 K (kcal/mol): -1706.851462887