Molecule SMILES: C1C=C(COC1=O)C#N
Rotational constants A, B, C (GHz): 4.93758, 1.00977, 0.85329
Dipole moment mu (Debye): 1.9418
Isotropic polarizability alpha (Bohr^3): 71.23
HOMO energy (Hartree): -0.2816
LUMO energy (Hartree): -0.0629
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1242.9053
Zero-point vibrational energy (Hartree): 0.101482
Internal energy at 0 K (Hartree): -436.740528
Internal energy at 298.15 K (Hartree): -436.732625
Enthalpy at 298.15 K (Hartree): -436.73168
Free energy at 298.15 K (Hartree): -436.774432
Heat capacity at 298.15 K (cal/mol K): 27.825
Atomization energy at 0 K (kcal/mol): -1534.5807896081
Atomization energy at 298.15 K (kcal/mol): -1542.065089451
Atomization enthalpy at 298.15 K (kcal/mol): -1549.768389935
Atomization free energy at 298.15 K (kcal/mol): -1439.464230406