Molecule SMILES: O=C1C2OC2C1CC#N
Rotational constants A, B, C (GHz): 3.22995, 1.23251, 0.98266
Dipole moment mu (Debye): 5.7649
Isotropic polarizability alpha (Bohr^3): 65.85
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0485
HOMO-LUMO gap (Hartree): 0.2137
Electronic spatial extent r2 (Bohr^2): 1138.5907
Zero-point vibrational energy (Hartree): 0.099767
Internal energy at 0 K (Hartree): -436.664021
Internal energy at 298.15 K (Hartree): -436.656173
Enthalpy at 298.15 K (Hartree): -436.655229
Free energy at 298.15 K (Hartree): -436.697326
Heat capacity at 298.15 K (cal/mol K): 28.059
Atomization energy at 0 K (kcal/mol): -1486.5719585451
Atomization energy at 298.15 K (kcal/mol): -1494.0907713831
Atomization enthalpy at 298.15 K (kcal/mol): -1501.794699376
Atomization free energy at 298.15 K (kcal/mol): -1391.079521452