Molecule SMILES: OC1CC(=O)C=C1C#N
Rotational constants A, B, C (GHz): 2.99618, 1.25009, 0.91453
Dipole moment mu (Debye): 1.7708
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2672
LUMO energy (Hartree): -0.1003
HOMO-LUMO gap (Hartree): 0.1669
Electronic spatial extent r2 (Bohr^2): 1179.5777
Zero-point vibrational energy (Hartree): 0.100772
Internal energy at 0 K (Hartree): -436.72934
Internal energy at 298.15 K (Hartree): -436.721286
Enthalpy at 298.15 K (Hartree): -436.720342
Free energy at 298.15 K (Hartree): -436.762518
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1527.5602189161
Atomization energy at 298.15 K (kcal/mol): -1534.9497649001
Atomization enthalpy at 298.15 K (kcal/mol): -1542.653692893
Atomization free energy at 298.15 K (kcal/mol): -1431.98808818