Molecule SMILES: O=CC1(C#N)C2COC12
Rotational constants A, B, C (GHz): 2.71868, 1.48171, 1.10667
Dipole moment mu (Debye): 5.4363
Isotropic polarizability alpha (Bohr^3): 67.59
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.0478
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1055.0993
Zero-point vibrational energy (Hartree): 0.099828
Internal energy at 0 K (Hartree): -436.648337
Internal energy at 298.15 K (Hartree): -436.640549
Enthalpy at 298.15 K (Hartree): -436.639605
Free energy at 298.15 K (Hartree): -436.680964
Heat capacity at 298.15 K (cal/mol K): 28.177
Atomization energy at 0 K (kcal/mol): -1476.7301073891
Atomization energy at 298.15 K (kcal/mol): -1484.2865707671
Atomization enthalpy at 298.15 K (kcal/mol): -1491.99049876
Atomization free energy at 298.15 K (kcal/mol): -1380.8122191941