Molecule SMILES: CC1C=C(C)CC1C#N
Rotational constants A, B, C (GHz): 2.92571, 1.16735, 0.92146
Dipole moment mu (Debye): 4.2472
Isotropic polarizability alpha (Bohr^3): 85.83
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.259
Electronic spatial extent r2 (Bohr^2): 1312.8675
Zero-point vibrational energy (Hartree): 0.171123
Internal energy at 0 K (Hartree): -366.056671
Internal energy at 298.15 K (Hartree): -366.04747
Enthalpy at 298.15 K (Hartree): -366.046526
Free energy at 298.15 K (Hartree): -366.090559
Heat capacity at 298.15 K (cal/mol K): 34.326
Atomization energy at 0 K (kcal/mol): -2005.2872131791
Atomization energy at 298.15 K (kcal/mol): -2017.2895778221
Atomization enthalpy at 298.15 K (kcal/mol): -2028.551481845
Atomization free energy at 298.15 K (kcal/mol): -1870.5597758611