Molecule SMILES: CC(C)(C)NC(=O)OC
Rotational constants A, B, C (GHz): 3.2873, 0.91836, 0.85836
Dipole moment mu (Debye): 2.1943
Isotropic polarizability alpha (Bohr^3): 79.96
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1495.5284
Zero-point vibrational energy (Hartree): 0.191143
Internal energy at 0 K (Hartree): -441.541852
Internal energy at 298.15 K (Hartree): -441.530649
Enthalpy at 298.15 K (Hartree): -441.529704
Free energy at 298.15 K (Hartree): -441.578309
Heat capacity at 298.15 K (cal/mol K): 40.225
Atomization energy at 0 K (kcal/mol): -2036.048331868
Atomization energy at 298.15 K (kcal/mol): -2048.570273963
Atomization enthalpy at 298.15 K (kcal/mol): -2061.017542487
Atomization free energy at 298.15 K (kcal/mol): -1889.049956055