Molecule SMILES: O=CC1OC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.12696, 1.0652, 0.95034
Dipole moment mu (Debye): 4.5538
Isotropic polarizability alpha (Bohr^3): 68.72
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): -0.0512
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 1186.6213
Zero-point vibrational energy (Hartree): 0.099754
Internal energy at 0 K (Hartree): -436.692954
Internal energy at 298.15 K (Hartree): -436.68495
Enthalpy at 298.15 K (Hartree): -436.684006
Free energy at 298.15 K (Hartree): -436.726698
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1504.7276764421
Atomization energy at 298.15 K (kcal/mol): -1512.1485978761
Atomization enthalpy at 298.15 K (kcal/mol): -1519.852525869
Atomization free energy at 298.15 K (kcal/mol): -1409.5107158