Molecule SMILES: CC(C)NC(=O)NC=O
Rotational constants A, B, C (GHz): 4.27183, 0.76108, 0.70486
Dipole moment mu (Debye): 6.2301
Isotropic polarizability alpha (Bohr^3): 76.02
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0065
HOMO-LUMO gap (Hartree): 0.2427
Electronic spatial extent r2 (Bohr^2): 1638.9818
Zero-point vibrational energy (Hartree): 0.157313
Internal energy at 0 K (Hartree): -456.410195
Internal energy at 298.15 K (Hartree): -456.399747
Enthalpy at 298.15 K (Hartree): -456.398803
Free energy at 298.15 K (Hartree): -456.44672
Heat capacity at 298.15 K (cal/mol K): 36.42
Atomization energy at 0 K (kcal/mol): -1805.170828025
Atomization energy at 298.15 K (kcal/mol): -1815.500253674
Atomization enthalpy at 298.15 K (kcal/mol): -1826.169161692
Atomization free energy at 298.15 K (kcal/mol): -1677.9634585631