Molecule SMILES: CCN(C=O)C(C)C=O
Rotational constants A, B, C (GHz): 2.3482, 1.17733, 0.97828
Dipole moment mu (Debye): 5.566
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2274
Electronic spatial extent r2 (Bohr^2): 1309.1525
Zero-point vibrational energy (Hartree): 0.168197
Internal energy at 0 K (Hartree): -440.322159
Internal energy at 298.15 K (Hartree): -440.311875
Enthalpy at 298.15 K (Hartree): -440.310931
Free energy at 298.15 K (Hartree): -440.357739
Heat capacity at 298.15 K (cal/mol K): 36.337
Atomization energy at 0 K (kcal/mol): -1898.531617045
Atomization energy at 298.15 K (kcal/mol): -1909.853134423
Atomization enthalpy at 298.15 K (kcal/mol): -1921.115038446
Atomization free energy at 298.15 K (kcal/mol): -1764.353877611