Molecule SMILES: CC1=CCC2(OC12)C#N
Rotational constants A, B, C (GHz): 3.94677, 1.15321, 1.02994
Dipole moment mu (Debye): 4.5648
Isotropic polarizability alpha (Bohr^3): 75.87
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1171.9707
Zero-point vibrational energy (Hartree): 0.12387
Internal energy at 0 K (Hartree): -400.755866
Internal energy at 298.15 K (Hartree): -400.74789
Enthalpy at 298.15 K (Hartree): -400.746946
Free energy at 298.15 K (Hartree): -400.788301
Heat capacity at 298.15 K (cal/mol K): 30.006
Atomization energy at 0 K (kcal/mol): -1680.5387554991
Atomization energy at 298.15 K (kcal/mol): -1689.7549801821
Atomization enthalpy at 298.15 K (kcal/mol): -1698.644900185
Atomization free energy at 298.15 K (kcal/mol): -1571.385447476