Molecule SMILES: CC(O)C(C)NC=O
Rotational constants A, B, C (GHz): 2.92739, 1.38077, 1.16441
Dipole moment mu (Debye): 4.113
Isotropic polarizability alpha (Bohr^3): 69.16
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0375
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1107.4179
Zero-point vibrational energy (Hartree): 0.163644
Internal energy at 0 K (Hartree): -402.233279
Internal energy at 298.15 K (Hartree): -402.223609
Enthalpy at 298.15 K (Hartree): -402.222665
Free energy at 298.15 K (Hartree): -402.268075
Heat capacity at 298.15 K (cal/mol K): 34.424
Atomization energy at 0 K (kcal/mol): -1746.606668073
Atomization energy at 298.15 K (kcal/mol): -1757.424295724
Atomization enthalpy at 298.15 K (kcal/mol): -1768.093831251
Atomization free energy at 298.15 K (kcal/mol): -1621.064079988