Molecule SMILES: CC1(C=C(CO1)C#N)C
Rotational constants A, B, C (GHz): 3.627, 1.0149, 0.96294
Dipole moment mu (Debye): 3.6098
Isotropic polarizability alpha (Bohr^3): 82.09
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0494
HOMO-LUMO gap (Hartree): 0.2058
Electronic spatial extent r2 (Bohr^2): 1288.2642
Zero-point vibrational energy (Hartree): 0.14633
Internal energy at 0 K (Hartree): -401.980739
Internal energy at 298.15 K (Hartree): -401.971654
Enthalpy at 298.15 K (Hartree): -401.97071
Free energy at 298.15 K (Hartree): -402.014765
Heat capacity at 298.15 K (cal/mol K): 33.35
Atomization energy at 0 K (kcal/mol): -1821.3059669421
Atomization energy at 298.15 K (kcal/mol): -1831.603389632
Atomization enthalpy at 298.15 K (kcal/mol): -1841.679301645
Atomization free energy at 298.15 K (kcal/mol): -1699.780063966