Molecule SMILES: ON=C1CC=CC1C#N
Rotational constants A, B, C (GHz): 2.25355, 1.5105, 0.97746
Dipole moment mu (Debye): 4.307
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): -0.0164
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1158.0621
Zero-point vibrational energy (Hartree): 0.112594
Internal energy at 0 K (Hartree): -416.788435
Internal energy at 298.15 K (Hartree): -416.780342
Enthalpy at 298.15 K (Hartree): -416.779398
Free energy at 298.15 K (Hartree): -416.8217
Heat capacity at 298.15 K (cal/mol K): 29.779
Atomization energy at 0 K (kcal/mol): -1552.371924776
Atomization energy at 298.15 K (kcal/mol): -1560.625550653
Atomization enthalpy at 298.15 K (kcal/mol): -1568.922474651
Atomization free energy at 298.15 K (kcal/mol): -1450.11682319