Molecule SMILES: CC(C)(C(=O)OC)NC
Rotational constants A, B, C (GHz): 2.49827, 1.13582, 0.98771
Dipole moment mu (Debye): 2.2294
Isotropic polarizability alpha (Bohr^3): 79.23
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1358.663
Zero-point vibrational energy (Hartree): 0.191042
Internal energy at 0 K (Hartree): -441.509868
Internal energy at 298.15 K (Hartree): -441.498549
Enthalpy at 298.15 K (Hartree): -441.497604
Free energy at 298.15 K (Hartree): -441.546506
Heat capacity at 298.15 K (cal/mol K): 40.05
Atomization energy at 0 K (kcal/mol): -2015.978084012
Atomization energy at 298.15 K (kcal/mol): -2028.4272350631
Atomization enthalpy at 298.15 K (kcal/mol): -2040.8745035871
Atomization free energy at 298.15 K (kcal/mol): -1869.0932873281