Molecule SMILES: CCC(C=O)N(C)C=O
Rotational constants A, B, C (GHz): 2.06779, 1.14829, 0.89382
Dipole moment mu (Debye): 1.7011
Isotropic polarizability alpha (Bohr^3): 77.44
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2054
Electronic spatial extent r2 (Bohr^2): 1375.1609
Zero-point vibrational energy (Hartree): 0.167823
Internal energy at 0 K (Hartree): -440.319939
Internal energy at 298.15 K (Hartree): -440.309294
Enthalpy at 298.15 K (Hartree): -440.30835
Free energy at 298.15 K (Hartree): -440.356659
Heat capacity at 298.15 K (cal/mol K): 36.486
Atomization energy at 0 K (kcal/mol): -1897.138547065
Atomization energy at 298.15 K (kcal/mol): -1908.2335336941
Atomization enthalpy at 298.15 K (kcal/mol): -1919.4954377171
Atomization free energy at 298.15 K (kcal/mol): -1763.676167891