Molecule SMILES: O=C1C2OC2C=C1C#N
Rotational constants A, B, C (GHz): 3.36256, 1.41614, 1.07164
Dipole moment mu (Debye): 5.4159
Isotropic polarizability alpha (Bohr^3): 67.07
HOMO energy (Hartree): -0.2749
LUMO energy (Hartree): -0.1086
HOMO-LUMO gap (Hartree): 0.1663
Electronic spatial extent r2 (Bohr^2): 1030.2239
Zero-point vibrational energy (Hartree): 0.07778
Internal energy at 0 K (Hartree): -435.490676
Internal energy at 298.15 K (Hartree): -435.483685
Enthalpy at 298.15 K (Hartree): -435.482741
Free energy at 298.15 K (Hartree): -435.522415
Heat capacity at 298.15 K (cal/mol K): 25.656
Atomization energy at 0 K (kcal/mol): -1378.1390308541
Atomization energy at 298.15 K (kcal/mol): -1384.418513417
Atomization enthalpy at 298.15 K (kcal/mol): -1390.9364494
Atomization free energy at 298.15 K (kcal/mol): -1295.0348764391