Molecule SMILES: CCN1C2CC2NC1=O
Rotational constants A, B, C (GHz): 2.3714, 1.68319, 1.14039
Dipole moment mu (Debye): 3.7109
Isotropic polarizability alpha (Bohr^3): 75.54
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1112.0355
Zero-point vibrational energy (Hartree): 0.160733
Internal energy at 0 K (Hartree): -419.242235
Internal energy at 298.15 K (Hartree): -419.233748
Enthalpy at 298.15 K (Hartree): -419.232804
Free energy at 298.15 K (Hartree): -419.275865
Heat capacity at 298.15 K (cal/mol K): 32.049
Atomization energy at 0 K (kcal/mol): -1836.450269148
Atomization energy at 298.15 K (kcal/mol): -1848.010867455
Atomization enthalpy at 298.15 K (kcal/mol): -1858.679775473
Atomization free energy at 298.15 K (kcal/mol): -1707.6822848031