Molecule SMILES: CC(CO)N(C)C=O
Rotational constants A, B, C (GHz): 2.69323, 1.45092, 1.34018
Dipole moment mu (Debye): 4.7094
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1053.9676
Zero-point vibrational energy (Hartree): 0.163496
Internal energy at 0 K (Hartree): -402.216303
Internal energy at 298.15 K (Hartree): -402.206391
Enthalpy at 298.15 K (Hartree): -402.205447
Free energy at 298.15 K (Hartree): -402.251431
Heat capacity at 298.15 K (cal/mol K): 34.151
Atomization energy at 0 K (kcal/mol): -1735.954075289
Atomization energy at 298.15 K (kcal/mol): -1746.619845762
Atomization enthalpy at 298.15 K (kcal/mol): -1757.289381289
Atomization free energy at 298.15 K (kcal/mol): -1610.6198201921