Molecule SMILES: CC(C)(CNC=O)O
Rotational constants A, B, C (GHz): 3.84443, 1.11797, 1.08117
Dipole moment mu (Debye): 3.6017
Isotropic polarizability alpha (Bohr^3): 69.29
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0343
HOMO-LUMO gap (Hartree): 0.2817
Electronic spatial extent r2 (Bohr^2): 1179.8306
Zero-point vibrational energy (Hartree): 0.163226
Internal energy at 0 K (Hartree): -402.234896
Internal energy at 298.15 K (Hartree): -402.225311
Enthalpy at 298.15 K (Hartree): -402.224366
Free energy at 298.15 K (Hartree): -402.26945
Heat capacity at 298.15 K (cal/mol K): 34.713
Atomization energy at 0 K (kcal/mol): -1747.6213501261
Atomization energy at 298.15 K (kcal/mol): -1758.492316042
Atomization enthalpy at 298.15 K (kcal/mol): -1769.16122406
Atomization free energy at 298.15 K (kcal/mol): -1621.926904863