Molecule SMILES: CN(C)C(=O)CC(=O)N
Rotational constants A, B, C (GHz): 2.61348, 1.16009, 0.91545
Dipole moment mu (Debye): 2.0763
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0055
HOMO-LUMO gap (Hartree): 0.2505
Electronic spatial extent r2 (Bohr^2): 1316.1695
Zero-point vibrational energy (Hartree): 0.158521
Internal energy at 0 K (Hartree): -456.411072
Internal energy at 298.15 K (Hartree): -456.400741
Enthalpy at 298.15 K (Hartree): -456.399797
Free energy at 298.15 K (Hartree): -456.447375
Heat capacity at 298.15 K (cal/mol K): 36.075
Atomization energy at 0 K (kcal/mol): -1805.7211534181
Atomization energy at 298.15 K (kcal/mol): -1816.12399762
Atomization enthalpy at 298.15 K (kcal/mol): -1826.792905638
Atomization free energy at 298.15 K (kcal/mol): -1678.374476958