Molecule SMILES: O=CC(CC1CO1)C#N
Rotational constants A, B, C (GHz): 2.42532, 1.11906, 0.80779
Dipole moment mu (Debye): 3.7369
Isotropic polarizability alpha (Bohr^3): 70
HOMO energy (Hartree): -0.2811
LUMO energy (Hartree): -0.0549
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1357.6021
Zero-point vibrational energy (Hartree): 0.121906
Internal energy at 0 K (Hartree): -437.876042
Internal energy at 298.15 K (Hartree): -437.866878
Enthalpy at 298.15 K (Hartree): -437.865933
Free energy at 298.15 K (Hartree): -437.911562
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1619.2744243201
Atomization energy at 298.15 K (kcal/mol): -1627.7445408021
Atomization enthalpy at 298.15 K (kcal/mol): -1636.633833296
Atomization free energy at 298.15 K (kcal/mol): -1511.8009578901