Molecule SMILES: CC1CC(O)(C=C1)C#N
Rotational constants A, B, C (GHz): 2.97267, 1.1328, 1.09074
Dipole moment mu (Debye): 3.4151
Isotropic polarizability alpha (Bohr^3): 78.23
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 1212.1651
Zero-point vibrational energy (Hartree): 0.147033
Internal energy at 0 K (Hartree): -401.973281
Internal energy at 298.15 K (Hartree): -401.964369
Enthalpy at 298.15 K (Hartree): -401.963424
Free energy at 298.15 K (Hartree): -402.006948
Heat capacity at 298.15 K (cal/mol K): 33.45
Atomization energy at 0 K (kcal/mol): -1816.6260048201
Atomization energy at 298.15 K (kcal/mol): -1827.031986567
Atomization enthalpy at 298.15 K (kcal/mol): -1837.107271071
Atomization free energy at 298.15 K (kcal/mol): -1694.8748261131