Molecule SMILES: O=C1OC(CC=C1)C#N
Rotational constants A, B, C (GHz): 2.52767, 1.53335, 1.24527
Dipole moment mu (Debye): 5.3033
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2847
LUMO energy (Hartree): -0.0668
HOMO-LUMO gap (Hartree): 0.218
Electronic spatial extent r2 (Bohr^2): 1013.269
Zero-point vibrational energy (Hartree): 0.101866
Internal energy at 0 K (Hartree): -436.734323
Internal energy at 298.15 K (Hartree): -436.726859
Enthalpy at 298.15 K (Hartree): -436.725915
Free energy at 298.15 K (Hartree): -436.7667
Heat capacity at 298.15 K (cal/mol K): 27.436
Atomization energy at 0 K (kcal/mol): -1530.6870962631
Atomization energy at 298.15 K (kcal/mol): -1538.446872557
Atomization enthalpy at 298.15 K (kcal/mol): -1546.15080055
Atomization free energy at 298.15 K (kcal/mol): -1434.6123308181