Molecule SMILES: CC1C2OC1(C=C2)C#N
Rotational constants A, B, C (GHz): 2.57689, 1.76231, 1.2783
Dipole moment mu (Debye): 4.6149
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0244
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 994.6775
Zero-point vibrational energy (Hartree): 0.124039
Internal energy at 0 K (Hartree): -400.711566
Internal energy at 298.15 K (Hartree): -400.704024
Enthalpy at 298.15 K (Hartree): -400.70308
Free energy at 298.15 K (Hartree): -400.74333
Heat capacity at 298.15 K (cal/mol K): 29.535
Atomization energy at 0 K (kcal/mol): -1652.7401067991
Atomization energy at 298.15 K (kcal/mol): -1662.228670388
Atomization enthalpy at 298.15 K (kcal/mol): -1671.118590391
Atomization free energy at 298.15 K (kcal/mol): -1543.165740237