Molecule SMILES: CC(C)(CO)NC=O
Rotational constants A, B, C (GHz): 4.03554, 1.2421, 1.20406
Dipole moment mu (Debye): 4.8066
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2784
Electronic spatial extent r2 (Bohr^2): 1076.1283
Zero-point vibrational energy (Hartree): 0.162896
Internal energy at 0 K (Hartree): -402.22415
Internal energy at 298.15 K (Hartree): -402.214259
Enthalpy at 298.15 K (Hartree): -402.213315
Free energy at 298.15 K (Hartree): -402.258458
Heat capacity at 298.15 K (cal/mol K): 35.249
Atomization energy at 0 K (kcal/mol): -1740.8781384121
Atomization energy at 298.15 K (kcal/mol): -1751.5570865741
Atomization enthalpy at 298.15 K (kcal/mol): -1762.226622101
Atomization free energy at 298.15 K (kcal/mol): -1615.0293259351