Molecule SMILES: CC(C)(CC#N)NC=O
Rotational constants A, B, C (GHz): 3.93982, 0.89638, 0.87188
Dipole moment mu (Debye): 4.1697
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): 0.0129
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1364.0179
Zero-point vibrational energy (Hartree): 0.157113
Internal energy at 0 K (Hartree): -419.25569
Internal energy at 298.15 K (Hartree): -419.245451
Enthalpy at 298.15 K (Hartree): -419.244507
Free energy at 298.15 K (Hartree): -419.290891
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -1844.8934027431
Atomization energy at 298.15 K (kcal/mol): -1855.3546052821
Atomization enthalpy at 298.15 K (kcal/mol): -1866.0235133
Atomization free energy at 298.15 K (kcal/mol): -1717.1112350371