Molecule SMILES: CC(C)(CC(=O)C#N)O
Rotational constants A, B, C (GHz): 2.57379, 1.16931, 0.98263
Dipole moment mu (Debye): 4.4978
Isotropic polarizability alpha (Bohr^3): 73.39
HOMO energy (Hartree): -0.2838
LUMO energy (Hartree): -0.0854
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1259.5792
Zero-point vibrational energy (Hartree): 0.143788
Internal energy at 0 K (Hartree): -439.111512
Internal energy at 298.15 K (Hartree): -439.101307
Enthalpy at 298.15 K (Hartree): -439.100363
Free energy at 298.15 K (Hartree): -439.146895
Heat capacity at 298.15 K (cal/mol K): 36.664
Atomization energy at 0 K (kcal/mol): -1766.6913486361
Atomization energy at 298.15 K (kcal/mol): -1776.2853337371
Atomization enthalpy at 298.15 K (kcal/mol): -1786.36124575
Atomization free energy at 298.15 K (kcal/mol): -1645.760951701