Molecule SMILES: CC1CC(C#N)C(C)=C1
Rotational constants A, B, C (GHz): 2.53722, 1.23223, 0.91547
Dipole moment mu (Debye): 4.0913
Isotropic polarizability alpha (Bohr^3): 86.33
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0074
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 1326.4
Zero-point vibrational energy (Hartree): 0.170934
Internal energy at 0 K (Hartree): -366.057072
Internal energy at 298.15 K (Hartree): -366.047812
Enthalpy at 298.15 K (Hartree): -366.046868
Free energy at 298.15 K (Hartree): -366.091175
Heat capacity at 298.15 K (cal/mol K): 34.39
Atomization energy at 0 K (kcal/mol): -2005.5388442881
Atomization energy at 298.15 K (kcal/mol): -2017.5041859001
Atomization enthalpy at 298.15 K (kcal/mol): -2028.766089923
Atomization free energy at 298.15 K (kcal/mol): -1870.9463214051