Molecule SMILES: CC1CC(CC#N)C=C1
Rotational constants A, B, C (GHz): 4.78138, 0.82339, 0.7486
Dipole moment mu (Debye): 4.246
Isotropic polarizability alpha (Bohr^3): 85.64
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1531.4582
Zero-point vibrational energy (Hartree): 0.171553
Internal energy at 0 K (Hartree): -366.049739
Internal energy at 298.15 K (Hartree): -366.040758
Enthalpy at 298.15 K (Hartree): -366.039813
Free energy at 298.15 K (Hartree): -366.084073
Heat capacity at 298.15 K (cal/mol K): 33.384
Atomization energy at 0 K (kcal/mol): -2000.937320791
Atomization energy at 298.15 K (kcal/mol): -2013.0777374141
Atomization enthalpy at 298.15 K (kcal/mol): -2024.339013928
Atomization free energy at 298.15 K (kcal/mol): -1866.4897524871