Molecule SMILES: OC1C2OC1C(=C2)C#N
Rotational constants A, B, C (GHz): 4.01947, 1.14803, 1.05764
Dipole moment mu (Debye): 4.9394
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0614
HOMO-LUMO gap (Hartree): 0.2015
Electronic spatial extent r2 (Bohr^2): 1106.232
Zero-point vibrational energy (Hartree): 0.101093
Internal energy at 0 K (Hartree): -436.642608
Internal energy at 298.15 K (Hartree): -436.635251
Enthalpy at 298.15 K (Hartree): -436.634306
Free energy at 298.15 K (Hartree): -436.674582
Heat capacity at 298.15 K (cal/mol K): 27.784
Atomization energy at 0 K (kcal/mol): -1473.1351083281
Atomization energy at 298.15 K (kcal/mol): -1480.962028085
Atomization enthalpy at 298.15 K (kcal/mol): -1488.665328569
Atomization free energy at 298.15 K (kcal/mol): -1376.807456756