Molecule SMILES: CC1OC(C)(C#N)C1=O
Rotational constants A, B, C (GHz): 2.15451, 1.41755, 1.29147
Dipole moment mu (Debye): 3.7416
Isotropic polarizability alpha (Bohr^3): 70.56
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0581
HOMO-LUMO gap (Hartree): 0.2176
Electronic spatial extent r2 (Bohr^2): 1099.4353
Zero-point vibrational energy (Hartree): 0.121094
Internal energy at 0 K (Hartree): -437.900058
Internal energy at 298.15 K (Hartree): -437.890755
Enthalpy at 298.15 K (Hartree): -437.88981
Free energy at 298.15 K (Hartree): -437.934424
Heat capacity at 298.15 K (cal/mol K): 32.817
Atomization energy at 0 K (kcal/mol): -1634.3446804641
Atomization energy at 298.15 K (kcal/mol): -1642.727573195
Atomization enthalpy at 298.15 K (kcal/mol): -1651.616865689
Atomization free energy at 298.15 K (kcal/mol): -1526.147068648