Molecule SMILES: CC(C)(C)NC(=O)N
Rotational constants A, B, C (GHz): 3.349, 1.38152, 1.25138
Dipole moment mu (Debye): 3.3992
Isotropic polarizability alpha (Bohr^3): 71.92
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 1086.0078
Zero-point vibrational energy (Hartree): 0.175617
Internal energy at 0 K (Hartree): -382.376735
Internal energy at 298.15 K (Hartree): -382.367034
Enthalpy at 298.15 K (Hartree): -382.36609
Free energy at 298.15 K (Hartree): -382.410296
Heat capacity at 298.15 K (cal/mol K): 36.65
Atomization energy at 0 K (kcal/mol): -1824.355660682
Atomization energy at 298.15 K (kcal/mol): -1836.042388298
Atomization enthalpy at 298.15 K (kcal/mol): -1847.30491983
Atomization free energy at 298.15 K (kcal/mol): -1691.3005348491