Molecule SMILES: CC1(CC#N)CCC=C1
Rotational constants A, B, C (GHz): 2.93764, 1.15788, 1.05933
Dipole moment mu (Debye): 4.1326
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1231.0039
Zero-point vibrational energy (Hartree): 0.171253
Internal energy at 0 K (Hartree): -366.049352
Internal energy at 298.15 K (Hartree): -366.040425
Enthalpy at 298.15 K (Hartree): -366.03948
Free energy at 298.15 K (Hartree): -366.08313
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -2000.694474808
Atomization energy at 298.15 K (kcal/mol): -2012.8687769171
Atomization enthalpy at 298.15 K (kcal/mol): -2024.130053431
Atomization free energy at 298.15 K (kcal/mol): -1865.8980115