Molecule SMILES: CC1=CCC(CC#N)C1
Rotational constants A, B, C (GHz): 4.22003, 0.87023, 0.80942
Dipole moment mu (Debye): 4.3676
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.261
Electronic spatial extent r2 (Bohr^2): 1463.0132
Zero-point vibrational energy (Hartree): 0.171454
Internal energy at 0 K (Hartree): -366.055673
Internal energy at 298.15 K (Hartree): -366.046635
Enthalpy at 298.15 K (Hartree): -366.04569
Free energy at 298.15 K (Hartree): -366.089909
Heat capacity at 298.15 K (cal/mol K): 33.494
Atomization energy at 0 K (kcal/mol): -2004.6609591971
Atomization energy at 298.15 K (kcal/mol): -2016.7656078071
Atomization enthalpy at 298.15 K (kcal/mol): -2028.026884321
Atomization free energy at 298.15 K (kcal/mol): -1870.1518950111