Molecule SMILES: OC1CC2CN2CC1=O
Rotational constants A, B, C (GHz): 2.85885, 1.49536, 1.10127
Dipole moment mu (Debye): 2.0103
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0317
HOMO-LUMO gap (Hartree): 0.2018
Electronic spatial extent r2 (Bohr^2): 1093.5166
Zero-point vibrational energy (Hartree): 0.148444
Internal energy at 0 K (Hartree): -439.077165
Internal energy at 298.15 K (Hartree): -439.069244
Enthalpy at 298.15 K (Hartree): -439.0683
Free energy at 298.15 K (Hartree): -439.110195
Heat capacity at 298.15 K (cal/mol K): 30.569
Atomization energy at 0 K (kcal/mol): -1745.138297013
Atomization energy at 298.15 K (kcal/mol): -1756.16551267
Atomization enthalpy at 298.15 K (kcal/mol): -1766.241424683
Atomization free energy at 298.15 K (kcal/mol): -1622.7313714011