Molecule SMILES: C1C=C(CO1)CC#N
Rotational constants A, B, C (GHz): 5.14946, 1.22113, 1.09251
Dipole moment mu (Debye): 3.981
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2386
Electronic spatial extent r2 (Bohr^2): 1059.9353
Zero-point vibrational energy (Hartree): 0.119278
Internal energy at 0 K (Hartree): -362.676941
Internal energy at 298.15 K (Hartree): -362.669367
Enthalpy at 298.15 K (Hartree): -362.668423
Free energy at 298.15 K (Hartree): -362.709863
Heat capacity at 298.15 K (cal/mol K): 26.383
Atomization energy at 0 K (kcal/mol): -1534.860658622
Atomization energy at 298.15 K (kcal/mol): -1543.4399616701
Atomization enthalpy at 298.15 K (kcal/mol): -1551.737513177
Atomization free energy at 298.15 K (kcal/mol): -1435.140065887