Molecule SMILES: CC(C)C1NC(C)C1=O
Rotational constants A, B, C (GHz): 2.60672, 1.14951, 0.89029
Dipole moment mu (Debye): 2.4244
Isotropic polarizability alpha (Bohr^3): 83.73
HOMO energy (Hartree): -0.2392
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1404.0926
Zero-point vibrational energy (Hartree): 0.192189
Internal energy at 0 K (Hartree): -404.358783
Internal energy at 298.15 K (Hartree): -404.348562
Enthalpy at 298.15 K (Hartree): -404.347618
Free energy at 298.15 K (Hartree): -404.394038
Heat capacity at 298.15 K (cal/mol K): 37.626
Atomization energy at 0 K (kcal/mol): -2057.8467395101
Atomization energy at 298.15 K (kcal/mol): -2070.9855229521
Atomization enthalpy at 298.15 K (kcal/mol): -2083.433418985
Atomization free energy at 298.15 K (kcal/mol): -1910.3501215511