Molecule SMILES: CC(C)NC(=O)C(=O)N
Rotational constants A, B, C (GHz): 3.14732, 0.88179, 0.8106
Dipole moment mu (Debye): 0.4289
Isotropic polarizability alpha (Bohr^3): 74.75
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2111
Electronic spatial extent r2 (Bohr^2): 1505.4384
Zero-point vibrational energy (Hartree): 0.158303
Internal energy at 0 K (Hartree): -456.428565
Internal energy at 298.15 K (Hartree): -456.418291
Enthalpy at 298.15 K (Hartree): -456.417346
Free energy at 298.15 K (Hartree): -456.465065
Heat capacity at 298.15 K (cal/mol K): 36.741
Atomization energy at 0 K (kcal/mol): -1816.6981683551
Atomization energy at 298.15 K (kcal/mol): -1827.13678057
Atomization enthalpy at 298.15 K (kcal/mol): -1837.805061079
Atomization free energy at 298.15 K (kcal/mol): -1689.475111168