Molecule SMILES: CC1C=CCC1(C)C#N
Rotational constants A, B, C (GHz): 2.21481, 1.52025, 1.22383
Dipole moment mu (Debye): 4.0283
Isotropic polarizability alpha (Bohr^3): 83.68
HOMO energy (Hartree): -0.2558
LUMO energy (Hartree): 0.0068
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1130.3986
Zero-point vibrational energy (Hartree): 0.171128
Internal energy at 0 K (Hartree): -366.048514
Internal energy at 298.15 K (Hartree): -366.039594
Enthalpy at 298.15 K (Hartree): -366.03865
Free energy at 298.15 K (Hartree): -366.08164
Heat capacity at 298.15 K (cal/mol K): 34.422
Atomization energy at 0 K (kcal/mol): -2000.1686222661
Atomization energy at 298.15 K (kcal/mol): -2012.3473169381
Atomization enthalpy at 298.15 K (kcal/mol): -2023.609220961
Atomization free energy at 298.15 K (kcal/mol): -1864.9630230901