Molecule SMILES: CC(C(=O)N)(C(=O)N)O
Rotational constants A, B, C (GHz): 2.22454, 1.43389, 1.22886
Dipole moment mu (Debye): 5.3304
Isotropic polarizability alpha (Bohr^3): 65.1
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0.0079
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1097.8973
Zero-point vibrational energy (Hartree): 0.134253
Internal energy at 0 K (Hartree): -492.343662
Internal energy at 298.15 K (Hartree): -492.333766
Enthalpy at 298.15 K (Hartree): -492.332822
Free energy at 298.15 K (Hartree): -492.379011
Heat capacity at 298.15 K (cal/mol K): 36.501
Atomization energy at 0 K (kcal/mol): -1627.0875388791
Atomization energy at 298.15 K (kcal/mol): -1635.9856164991
Atomization enthalpy at 298.15 K (kcal/mol): -1645.4685325071
Atomization free energy at 298.15 K (kcal/mol): -1512.2571569331