Molecule SMILES: O=C(C#N)C1CC2OC12
Rotational constants A, B, C (GHz): 2.73897, 1.46073, 1.19345
Dipole moment mu (Debye): 5.0462
Isotropic polarizability alpha (Bohr^3): 66.34
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1026.7703
Zero-point vibrational energy (Hartree): 0.099777
Internal energy at 0 K (Hartree): -436.654168
Internal energy at 298.15 K (Hartree): -436.646332
Enthalpy at 298.15 K (Hartree): -436.645388
Free energy at 298.15 K (Hartree): -436.68761
Heat capacity at 298.15 K (cal/mol K): 27.942
Atomization energy at 0 K (kcal/mol): -1480.3891123681
Atomization energy at 298.15 K (kcal/mol): -1487.915455314
Atomization enthalpy at 298.15 K (kcal/mol): -1495.619383307
Atomization free energy at 298.15 K (kcal/mol): -1384.982644008