Molecule SMILES: ON=C1CC=CC11CN1
Rotational constants A, B, C (GHz): 2.40583, 1.6456, 1.05833
Dipole moment mu (Debye): 1.4111
Isotropic polarizability alpha (Bohr^3): 78.31
HOMO energy (Hartree): -0.2235
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1113.9433
Zero-point vibrational energy (Hartree): 0.136569
Internal energy at 0 K (Hartree): -417.953032
Internal energy at 298.15 K (Hartree): -417.945086
Enthalpy at 298.15 K (Hartree): -417.944142
Free energy at 298.15 K (Hartree): -417.985464
Heat capacity at 298.15 K (cal/mol K): 30.78
Atomization energy at 0 K (kcal/mol): -1655.315403735
Atomization energy at 298.15 K (kcal/mol): -1665.4383789231
Atomization enthalpy at 298.15 K (kcal/mol): -1674.921294931
Atomization free energy at 298.15 K (kcal/mol): -1539.16662538