Molecule SMILES: OC1CC=CC11CN1
Rotational constants A, B, C (GHz): 2.94073, 2.30353, 1.482
Dipole moment mu (Debye): 1.8604
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 861.5669
Zero-point vibrational energy (Hartree): 0.143627
Internal energy at 0 K (Hartree): -363.841288
Internal energy at 298.15 K (Hartree): -363.834113
Enthalpy at 298.15 K (Hartree): -363.833169
Free energy at 298.15 K (Hartree): -363.872567
Heat capacity at 298.15 K (cal/mol K): 28.12
Atomization energy at 0 K (kcal/mol): -1637.6472603311
Atomization energy at 298.15 K (kcal/mol): -1648.254044958
Atomization enthalpy at 298.15 K (kcal/mol): -1657.737588475
Atomization free energy at 298.15 K (kcal/mol): -1523.5247085371