Molecule SMILES: CC(C=O)C(C)(C)C#N
Rotational constants A, B, C (GHz): 2.37212, 1.23587, 1.04115
Dipole moment mu (Debye): 2.4444
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0462
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1239.7184
Zero-point vibrational energy (Hartree): 0.167333
Internal energy at 0 K (Hartree): -403.180187
Internal energy at 298.15 K (Hartree): -403.169519
Enthalpy at 298.15 K (Hartree): -403.168575
Free energy at 298.15 K (Hartree): -403.216078
Heat capacity at 298.15 K (cal/mol K): 38.071
Atomization energy at 0 K (kcal/mol): -1946.1187620601
Atomization energy at 298.15 K (kcal/mol): -1957.199943491
Atomization enthalpy at 298.15 K (kcal/mol): -1968.461847514
Atomization free energy at 298.15 K (kcal/mol): -1812.392201597