Molecule SMILES: C1CC(=C(C1)C#N)CO
Rotational constants A, B, C (GHz): 2.18178, 1.54044, 0.92781
Dipole moment mu (Debye): 5.5054
Isotropic polarizability alpha (Bohr^3): 82.15
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1237.7893
Zero-point vibrational energy (Hartree): 0.14785
Internal energy at 0 K (Hartree): -401.979494
Internal energy at 298.15 K (Hartree): -401.970348
Enthalpy at 298.15 K (Hartree): -401.969404
Free energy at 298.15 K (Hartree): -402.01416
Heat capacity at 298.15 K (cal/mol K): 32.526
Atomization energy at 0 K (kcal/mol): -1820.5247182371
Atomization energy at 298.15 K (kcal/mol): -1830.7838628781
Atomization enthalpy at 298.15 K (kcal/mol): -1840.859774891
Atomization free energy at 298.15 K (kcal/mol): -1699.400421021