Molecule SMILES: CC(C#N)C(C)(C)O
Rotational constants A, B, C (GHz): 2.74125, 1.70208, 1.35324
Dipole moment mu (Debye): 4.9798
Isotropic polarizability alpha (Bohr^3): 71.28
HOMO energy (Hartree): -0.2815
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.3152
Electronic spatial extent r2 (Bohr^2): 1002.4017
Zero-point vibrational energy (Hartree): 0.162597
Internal energy at 0 K (Hartree): -365.088522
Internal energy at 298.15 K (Hartree): -365.078831
Enthalpy at 298.15 K (Hartree): -365.077887
Free energy at 298.15 K (Hartree): -365.122357
Heat capacity at 298.15 K (cal/mol K): 35.64
Atomization energy at 0 K (kcal/mol): -1792.446200523
Atomization energy at 298.15 K (kcal/mol): -1803.251277994
Atomization enthalpy at 298.15 K (kcal/mol): -1813.920813521
Atomization free energy at 298.15 K (kcal/mol): -1666.556599961