Molecule SMILES: OC1CC(=O)C(=C1)C#N
Rotational constants A, B, C (GHz): 2.93723, 1.23438, 0.90458
Dipole moment mu (Debye): 6.1838
Isotropic polarizability alpha (Bohr^3): 72
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): -0.0863
HOMO-LUMO gap (Hartree): 0.1823
Electronic spatial extent r2 (Bohr^2): 1201.2576
Zero-point vibrational energy (Hartree): 0.100634
Internal energy at 0 K (Hartree): -436.72697
Internal energy at 298.15 K (Hartree): -436.718844
Enthalpy at 298.15 K (Hartree): -436.7179
Free energy at 298.15 K (Hartree): -436.760241
Heat capacity at 298.15 K (cal/mol K): 29.268
Atomization energy at 0 K (kcal/mol): -1526.0730225861
Atomization energy at 298.15 K (kcal/mol): -1533.417387922
Atomization enthalpy at 298.15 K (kcal/mol): -1541.121315915
Atomization free energy at 298.15 K (kcal/mol): -1430.559250187