Molecule SMILES: O=C1OCC(C=C1)C#N
Rotational constants A, B, C (GHz): 4.99069, 1.03397, 0.8849
Dipole moment mu (Debye): 1.4082
Isotropic polarizability alpha (Bohr^3): 68.98
HOMO energy (Hartree): -0.2861
LUMO energy (Hartree): -0.0724
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1207.2819
Zero-point vibrational energy (Hartree): 0.102198
Internal energy at 0 K (Hartree): -436.7355
Internal energy at 298.15 K (Hartree): -436.728007
Enthalpy at 298.15 K (Hartree): -436.727062
Free energy at 298.15 K (Hartree): -436.76793
Heat capacity at 298.15 K (cal/mol K): 27.406
Atomization energy at 0 K (kcal/mol): -1531.4256743561
Atomization energy at 298.15 K (kcal/mol): -1539.167252889
Atomization enthalpy at 298.15 K (kcal/mol): -1546.870553373
Atomization free energy at 298.15 K (kcal/mol): -1435.384166888