Molecule SMILES: OC1C=CC(=O)C1C#N
Rotational constants A, B, C (GHz): 2.19825, 1.80131, 1.13079
Dipole moment mu (Debye): 4.2874
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): -0.0789
HOMO-LUMO gap (Hartree): 0.1907
Electronic spatial extent r2 (Bohr^2): 1028.8074
Zero-point vibrational energy (Hartree): 0.101045
Internal energy at 0 K (Hartree): -436.721455
Internal energy at 298.15 K (Hartree): -436.713561
Enthalpy at 298.15 K (Hartree): -436.712617
Free energy at 298.15 K (Hartree): -436.754451
Heat capacity at 298.15 K (cal/mol K): 28.818
Atomization energy at 0 K (kcal/mol): -1522.6123104511
Atomization energy at 298.15 K (kcal/mol): -1530.102257875
Atomization enthalpy at 298.15 K (kcal/mol): -1537.806185868
Atomization free energy at 298.15 K (kcal/mol): -1426.9259730771