Molecule SMILES: CC1CC(O)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.76675, 1.19698, 0.89886
Dipole moment mu (Debye): 3.9557
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2674
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.2222
Electronic spatial extent r2 (Bohr^2): 1294.7956
Zero-point vibrational energy (Hartree): 0.147753
Internal energy at 0 K (Hartree): -401.98292
Internal energy at 298.15 K (Hartree): -401.974009
Enthalpy at 298.15 K (Hartree): -401.973065
Free energy at 298.15 K (Hartree): -402.016734
Heat capacity at 298.15 K (cal/mol K): 32.942
Atomization energy at 0 K (kcal/mol): -1822.674564071
Atomization energy at 298.15 K (kcal/mol): -1833.0811733271
Atomization enthalpy at 298.15 K (kcal/mol): -1843.15708534
Atomization free energy at 298.15 K (kcal/mol): -1701.015629187