Molecule SMILES: CC(C)CNC(=O)NC
Rotational constants A, B, C (GHz): 3.76286, 0.72377, 0.68172
Dipole moment mu (Debye): 3.4754
Isotropic polarizability alpha (Bohr^3): 84.47
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0634
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1796.5445
Zero-point vibrational energy (Hartree): 0.204112
Internal energy at 0 K (Hartree): -421.656949
Internal energy at 298.15 K (Hartree): -421.645257
Enthalpy at 298.15 K (Hartree): -421.644313
Free energy at 298.15 K (Hartree): -421.695141
Heat capacity at 298.15 K (cal/mol K): 40.743
Atomization energy at 0 K (kcal/mol): -2096.001796746
Atomization energy at 298.15 K (kcal/mol): -2109.105439684
Atomization enthalpy at 298.15 K (kcal/mol): -2122.146331722
Atomization free energy at 298.15 K (kcal/mol): -1943.354584915