Molecule SMILES: CC1(C)C=CCC1C#N
Rotational constants A, B, C (GHz): 2.22209, 1.5711, 1.17004
Dipole moment mu (Debye): 3.9855
Isotropic polarizability alpha (Bohr^3): 83.96
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.007
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1136.013
Zero-point vibrational energy (Hartree): 0.170818
Internal energy at 0 K (Hartree): -366.050993
Internal energy at 298.15 K (Hartree): -366.041966
Enthalpy at 298.15 K (Hartree): -366.041022
Free energy at 298.15 K (Hartree): -366.084332
Heat capacity at 298.15 K (cal/mol K): 34.553
Atomization energy at 0 K (kcal/mol): -2001.7242170771
Atomization energy at 298.15 K (kcal/mol): -2013.8357682861
Atomization enthalpy at 298.15 K (kcal/mol): -2025.097672309
Atomization free energy at 298.15 K (kcal/mol): -1866.6522773181