Molecule SMILES: O=C(C#N)C1OCC=C1
Rotational constants A, B, C (GHz): 3.61923, 1.18472, 1.00286
Dipole moment mu (Debye): 3.9818
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0893
HOMO-LUMO gap (Hartree): 0.1707
Electronic spatial extent r2 (Bohr^2): 1140.7619
Zero-point vibrational energy (Hartree): 0.100049
Internal energy at 0 K (Hartree): -436.695579
Internal energy at 298.15 K (Hartree): -436.687505
Enthalpy at 298.15 K (Hartree): -436.686561
Free energy at 298.15 K (Hartree): -436.729405
Heat capacity at 298.15 K (cal/mol K): 28.138
Atomization energy at 0 K (kcal/mol): -1506.374887567
Atomization energy at 298.15 K (kcal/mol): -1513.751883371
Atomization enthalpy at 298.15 K (kcal/mol): -1521.455811364
Atomization free energy at 298.15 K (kcal/mol): -1411.209382663