Molecule SMILES: O=C1CC2CC2CN1
Rotational constants A, B, C (GHz): 4.19419, 1.79492, 1.37621
Dipole moment mu (Debye): 3.8413
Isotropic polarizability alpha (Bohr^3): 67.46
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2666
Electronic spatial extent r2 (Bohr^2): 893.4633
Zero-point vibrational energy (Hartree): 0.145203
Internal energy at 0 K (Hartree): -363.894246
Internal energy at 298.15 K (Hartree): -363.887399
Enthalpy at 298.15 K (Hartree): -363.886455
Free energy at 298.15 K (Hartree): -363.925289
Heat capacity at 298.15 K (cal/mol K): 26.847
Atomization energy at 0 K (kcal/mol): -1670.8788819531
Atomization energy at 298.15 K (kcal/mol): -1681.6914895321
Atomization enthalpy at 298.15 K (kcal/mol): -1691.175033049
Atomization free energy at 298.15 K (kcal/mol): -1556.6082380351