Molecule SMILES: O=C1CC2(C1)OC2C#N
Rotational constants A, B, C (GHz): 3.89632, 1.02019, 0.89347
Dipole moment mu (Debye): 2.7697
Isotropic polarizability alpha (Bohr^3): 67.53
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1233.7307
Zero-point vibrational energy (Hartree): 0.098465
Internal energy at 0 K (Hartree): -436.675189
Internal energy at 298.15 K (Hartree): -436.66723
Enthalpy at 298.15 K (Hartree): -436.666286
Free energy at 298.15 K (Hartree): -436.708468
Heat capacity at 298.15 K (cal/mol K): 29.071
Atomization energy at 0 K (kcal/mol): -1493.5799790571
Atomization energy at 298.15 K (kcal/mol): -1501.029138396
Atomization enthalpy at 298.15 K (kcal/mol): -1508.733066389
Atomization free energy at 298.15 K (kcal/mol): -1398.07122673