Molecule SMILES: CC(NC=O)C(C)(C)C
Rotational constants A, B, C (GHz): 2.23682, 1.14863, 1.00151
Dipole moment mu (Debye): 3.5349
Isotropic polarizability alpha (Bohr^3): 86.3
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2813
Electronic spatial extent r2 (Bohr^2): 1367.6732
Zero-point vibrational energy (Hartree): 0.214742
Internal energy at 0 K (Hartree): -405.591099
Internal energy at 298.15 K (Hartree): -405.579814
Enthalpy at 298.15 K (Hartree): -405.578869
Free energy at 298.15 K (Hartree): -405.627501
Heat capacity at 298.15 K (cal/mol K): 41.693
Atomization energy at 0 K (kcal/mol): -2203.28450044
Atomization energy at 298.15 K (kcal/mol): -2217.532719794
Atomization enthalpy at 298.15 K (kcal/mol): -2231.165980328
Atomization free energy at 298.15 K (kcal/mol): -2043.136673532