Molecule SMILES: CC(=O)C(=O)N(C)C
Rotational constants A, B, C (GHz): 3.29648, 1.62171, 1.17541
Dipole moment mu (Debye): 2.4082
Isotropic polarizability alpha (Bohr^3): 67.61
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0496
HOMO-LUMO gap (Hartree): 0.1853
Electronic spatial extent r2 (Bohr^2): 1041.1601
Zero-point vibrational energy (Hartree): 0.139132
Internal energy at 0 K (Hartree): -401.042072
Internal energy at 298.15 K (Hartree): -401.032283
Enthalpy at 298.15 K (Hartree): -401.031339
Free energy at 298.15 K (Hartree): -401.077598
Heat capacity at 298.15 K (cal/mol K): 32.615
Atomization energy at 0 K (kcal/mol): -1626.9651746241
Atomization energy at 298.15 K (kcal/mol): -1635.931023216
Atomization enthalpy at 298.15 K (kcal/mol): -1645.414566733
Atomization free energy at 298.15 K (kcal/mol): -1515.251629881