Molecule SMILES: OC1CN2C(CC#N)C12
Rotational constants A, B, C (GHz): 3.10542, 1.1388, 1.04643
Dipole moment mu (Debye): 5.8872
Isotropic polarizability alpha (Bohr^3): 72.05
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.2844
Electronic spatial extent r2 (Bohr^2): 1180.3823
Zero-point vibrational energy (Hartree): 0.13638
Internal energy at 0 K (Hartree): -417.963235
Internal energy at 298.15 K (Hartree): -417.954917
Enthalpy at 298.15 K (Hartree): -417.953973
Free energy at 298.15 K (Hartree): -417.99677
Heat capacity at 298.15 K (cal/mol K): 30.924
Atomization energy at 0 K (kcal/mol): -1661.717878062
Atomization energy at 298.15 K (kcal/mol): -1671.607419902
Atomization enthalpy at 298.15 K (kcal/mol): -1681.09033591
Atomization free energy at 298.15 K (kcal/mol): -1546.261242134