Molecule SMILES: CC(C)CNC(=O)N
Rotational constants A, B, C (GHz): 4.08827, 1.05116, 0.94696
Dipole moment mu (Debye): 3.4448
Isotropic polarizability alpha (Bohr^3): 72.24
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1301.574
Zero-point vibrational energy (Hartree): 0.176395
Internal energy at 0 K (Hartree): -382.374149
Internal energy at 298.15 K (Hartree): -382.364227
Enthalpy at 298.15 K (Hartree): -382.363283
Free energy at 298.15 K (Hartree): -382.4095
Heat capacity at 298.15 K (cal/mol K): 35.696
Atomization energy at 0 K (kcal/mol): -1822.732922408
Atomization energy at 298.15 K (kcal/mol): -1834.2809705351
Atomization enthalpy at 298.15 K (kcal/mol): -1845.543502067
Atomization free energy at 298.15 K (kcal/mol): -1690.801037685