Molecule SMILES: OC1C(C=CC1=O)C#N
Rotational constants A, B, C (GHz): 3.12242, 1.29256, 0.97965
Dipole moment mu (Debye): 3.235
Isotropic polarizability alpha (Bohr^3): 68.71
HOMO energy (Hartree): -0.272
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1126.0678
Zero-point vibrational energy (Hartree): 0.101012
Internal energy at 0 K (Hartree): -436.72239
Internal energy at 298.15 K (Hartree): -436.714531
Enthalpy at 298.15 K (Hartree): -436.713586
Free energy at 298.15 K (Hartree): -436.755261
Heat capacity at 298.15 K (cal/mol K): 28.722
Atomization energy at 0 K (kcal/mol): -1523.1990313661
Atomization energy at 298.15 K (kcal/mol): -1530.7109416051
Atomization enthalpy at 298.15 K (kcal/mol): -1538.414242089
Atomization free energy at 298.15 K (kcal/mol): -1427.4342553671