Molecule SMILES: CC(C)(C(=O)N)NC=O
Rotational constants A, B, C (GHz): 2.87313, 1.14073, 1.01459
Dipole moment mu (Debye): 3.7512
Isotropic polarizability alpha (Bohr^3): 72.8
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.01
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1231.0991
Zero-point vibrational energy (Hartree): 0.157605
Internal energy at 0 K (Hartree): -456.408169
Internal energy at 298.15 K (Hartree): -456.39801
Enthalpy at 298.15 K (Hartree): -456.397065
Free energy at 298.15 K (Hartree): -456.443108
Heat capacity at 298.15 K (cal/mol K): 37.3
Atomization energy at 0 K (kcal/mol): -1803.899494791
Atomization energy at 298.15 K (kcal/mol): -1814.410270541
Atomization enthalpy at 298.15 K (kcal/mol): -1825.07855105
Atomization free energy at 298.15 K (kcal/mol): -1675.696896055