Molecule SMILES: CCC(C)NC(=O)NC
Rotational constants A, B, C (GHz): 2.80433, 0.8371, 0.73522
Dipole moment mu (Debye): 3.3805
Isotropic polarizability alpha (Bohr^3): 84.58
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 1692.0709
Zero-point vibrational energy (Hartree): 0.204122
Internal energy at 0 K (Hartree): -421.658953
Internal energy at 298.15 K (Hartree): -421.647334
Enthalpy at 298.15 K (Hartree): -421.64639
Free energy at 298.15 K (Hartree): -421.697036
Heat capacity at 298.15 K (cal/mol K): 40.601
Atomization energy at 0 K (kcal/mol): -2097.259324782
Atomization energy at 298.15 K (kcal/mol): -2110.4087758771
Atomization enthalpy at 298.15 K (kcal/mol): -2123.449667915
Atomization free energy at 298.15 K (kcal/mol): -1944.5437144701