Molecule SMILES: OC1(CC(=O)C=C1)C#N
Rotational constants A, B, C (GHz): 3.09468, 1.17702, 1.13504
Dipole moment mu (Debye): 3.2905
Isotropic polarizability alpha (Bohr^3): 69.09
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1098.6854
Zero-point vibrational energy (Hartree): 0.100121
Internal energy at 0 K (Hartree): -436.720715
Internal energy at 298.15 K (Hartree): -436.712663
Enthalpy at 298.15 K (Hartree): -436.711719
Free energy at 298.15 K (Hartree): -436.753814
Heat capacity at 298.15 K (cal/mol K): 29.622
Atomization energy at 0 K (kcal/mol): -1522.1479537911
Atomization energy at 298.15 K (kcal/mol): -1529.538754793
Atomization enthalpy at 298.15 K (kcal/mol): -1537.242682786
Atomization free energy at 298.15 K (kcal/mol): -1426.526249844