Molecule SMILES: ON=C1C=CCC11CN1
Rotational constants A, B, C (GHz): 2.41345, 1.64318, 1.05869
Dipole moment mu (Debye): 1.2317
Isotropic polarizability alpha (Bohr^3): 80.2
HOMO energy (Hartree): -0.2191
LUMO energy (Hartree): -0.0342
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1114.6699
Zero-point vibrational energy (Hartree): 0.136983
Internal energy at 0 K (Hartree): -417.957204
Internal energy at 298.15 K (Hartree): -417.949273
Enthalpy at 298.15 K (Hartree): -417.948329
Free energy at 298.15 K (Hartree): -417.989745
Heat capacity at 298.15 K (cal/mol K): 30.556
Atomization energy at 0 K (kcal/mol): -1657.933371283
Atomization energy at 298.15 K (kcal/mol): -1668.0657591061
Atomization enthalpy at 298.15 K (kcal/mol): -1677.548675114
Atomization free energy at 298.15 K (kcal/mol): -1541.852991409