Molecule SMILES: O=C1C2OC1C(=C2)C#N
Rotational constants A, B, C (GHz): 3.49614, 1.27542, 1.14755
Dipole moment mu (Debye): 3.0605
Isotropic polarizability alpha (Bohr^3): 68.44
HOMO energy (Hartree): -0.2846
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 1026.109
Zero-point vibrational energy (Hartree): 0.077679
Internal energy at 0 K (Hartree): -435.465984
Internal energy at 298.15 K (Hartree): -435.459159
Enthalpy at 298.15 K (Hartree): -435.458215
Free energy at 298.15 K (Hartree): -435.497623
Heat capacity at 298.15 K (cal/mol K): 25.403
Atomization energy at 0 K (kcal/mol): -1362.6445786261
Atomization energy at 298.15 K (kcal/mol): -1369.028227683
Atomization enthalpy at 298.15 K (kcal/mol): -1375.546163666
Atomization free energy at 298.15 K (kcal/mol): -1279.477673311