Molecule SMILES: CC(CO)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.41741, 1.08485, 0.94509
Dipole moment mu (Debye): 4.9934
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.2776
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 1363.1145
Zero-point vibrational energy (Hartree): 0.191463
Internal energy at 0 K (Hartree): -404.366261
Internal energy at 298.15 K (Hartree): -404.355107
Enthalpy at 298.15 K (Hartree): -404.354162
Free energy at 298.15 K (Hartree): -404.402262
Heat capacity at 298.15 K (cal/mol K): 40.502
Atomization energy at 0 K (kcal/mol): -2062.5392518121
Atomization energy at 298.15 K (kcal/mol): -2075.092569357
Atomization enthalpy at 298.15 K (kcal/mol): -2087.539837881
Atomization free energy at 298.15 K (kcal/mol): -1915.510755567