Molecule SMILES: O=C1OCC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.49188, 1.61275, 1.43782
Dipole moment mu (Debye): 6.262
Isotropic polarizability alpha (Bohr^3): 65.5
HOMO energy (Hartree): -0.2834
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 947.1154
Zero-point vibrational energy (Hartree): 0.10257
Internal energy at 0 K (Hartree): -436.725703
Internal energy at 298.15 K (Hartree): -436.718563
Enthalpy at 298.15 K (Hartree): -436.717619
Free energy at 298.15 K (Hartree): -436.757682
Heat capacity at 298.15 K (cal/mol K): 26.439
Atomization energy at 0 K (kcal/mol): -1525.2779686831
Atomization energy at 298.15 K (kcal/mol): -1533.241057893
Atomization enthalpy at 298.15 K (kcal/mol): -1540.944985886
Atomization free energy at 298.15 K (kcal/mol): -1428.953454656