Molecule SMILES: CCN1CC2(CN2)C1=O
Rotational constants A, B, C (GHz): 3.3325, 1.07891, 0.91617
Dipole moment mu (Debye): 4.8657
Isotropic polarizability alpha (Bohr^3): 79.44
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0248
HOMO-LUMO gap (Hartree): 0.263
Electronic spatial extent r2 (Bohr^2): 1334.7021
Zero-point vibrational energy (Hartree): 0.159326
Internal energy at 0 K (Hartree): -419.198397
Internal energy at 298.15 K (Hartree): -419.18928
Enthalpy at 298.15 K (Hartree): -419.188335
Free energy at 298.15 K (Hartree): -419.233069
Heat capacity at 298.15 K (cal/mol K): 32.814
Atomization energy at 0 K (kcal/mol): -1808.941529606
Atomization energy at 298.15 K (kcal/mol): -1820.106797243
Atomization enthalpy at 298.15 K (kcal/mol): -1830.775077752
Atomization free energy at 298.15 K (kcal/mol): -1680.827409639