Molecule SMILES: CC(C)(C#N)NC=O
Rotational constants A, B, C (GHz): 3.79097, 1.39037, 1.30708
Dipole moment mu (Debye): 0.9684
Isotropic polarizability alpha (Bohr^3): 65.8
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 980.0083
Zero-point vibrational energy (Hartree): 0.128832
Internal energy at 0 K (Hartree): -379.963922
Internal energy at 298.15 K (Hartree): -379.955009
Enthalpy at 298.15 K (Hartree): -379.954064
Free energy at 298.15 K (Hartree): -379.997011
Heat capacity at 298.15 K (cal/mol K): 31.801
Atomization energy at 0 K (kcal/mol): -1565.9970276931
Atomization energy at 298.15 K (kcal/mol): -1574.6240214251
Atomization enthalpy at 298.15 K (kcal/mol): -1583.513941428
Atomization free energy at 298.15 K (kcal/mol): -1459.387641156