Molecule SMILES: CC(C)NC(=O)NC
Rotational constants A, B, C (GHz): 4.69237, 1.02127, 0.94408
Dipole moment mu (Debye): 3.4016
Isotropic polarizability alpha (Bohr^3): 73.61
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.302
Electronic spatial extent r2 (Bohr^2): 1329.0091
Zero-point vibrational energy (Hartree): 0.175727
Internal energy at 0 K (Hartree): -382.370706
Internal energy at 298.15 K (Hartree): -382.360463
Enthalpy at 298.15 K (Hartree): -382.359519
Free energy at 298.15 K (Hartree): -382.406349
Heat capacity at 298.15 K (cal/mol K): 35.728
Atomization energy at 0 K (kcal/mol): -1820.572408921
Atomization energy at 298.15 K (kcal/mol): -1831.919026659
Atomization enthalpy at 298.15 K (kcal/mol): -1843.181558191
Atomization free energy at 298.15 K (kcal/mol): -1688.823756826