Molecule SMILES: C(CC(=O)N)CC(=O)N
Rotational constants A, B, C (GHz): 4.66285, 0.56798, 0.56179
Dipole moment mu (Debye): 4.3462
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2708
Electronic spatial extent r2 (Bohr^2): 1966.3655
Zero-point vibrational energy (Hartree): 0.157659
Internal energy at 0 K (Hartree): -456.420149
Internal energy at 298.15 K (Hartree): -456.40918
Enthalpy at 298.15 K (Hartree): -456.408236
Free energy at 298.15 K (Hartree): -456.458763
Heat capacity at 298.15 K (cal/mol K): 37.36
Atomization energy at 0 K (kcal/mol): -1811.417052611
Atomization energy at 298.15 K (kcal/mol): -1821.4195460711
Atomization enthalpy at 298.15 K (kcal/mol): -1832.088454089
Atomization free energy at 298.15 K (kcal/mol): -1685.52054945