Molecule SMILES: CC(CO)N(C)C(N)=O
Rotational constants A, B, C (GHz): 2.61642, 1.06, 0.95455
Dipole moment mu (Debye): 3.5224
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.225
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2858
Electronic spatial extent r2 (Bohr^2): 1348.2387
Zero-point vibrational energy (Hartree): 0.181213
Internal energy at 0 K (Hartree): -457.575709
Internal energy at 298.15 K (Hartree): -457.564721
Enthalpy at 298.15 K (Hartree): -457.563777
Free energy at 298.15 K (Hartree): -457.612351
Heat capacity at 298.15 K (cal/mol K): 39.224
Atomization energy at 0 K (kcal/mol): -1908.6897327371
Atomization energy at 298.15 K (kcal/mol): -1920.457409014
Atomization enthalpy at 298.15 K (kcal/mol): -1932.312309042
Atomization free energy at 298.15 K (kcal/mol): -1768.1848200561