Molecule SMILES: CC(C)COC(=O)NC
Rotational constants A, B, C (GHz): 4.30482, 0.68581, 0.62263
Dipole moment mu (Debye): 2.4333
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0675
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1881.0786
Zero-point vibrational energy (Hartree): 0.191803
Internal energy at 0 K (Hartree): -441.541214
Internal energy at 298.15 K (Hartree): -441.529749
Enthalpy at 298.15 K (Hartree): -441.528805
Free energy at 298.15 K (Hartree): -441.579715
Heat capacity at 298.15 K (cal/mol K): 39.165
Atomization energy at 0 K (kcal/mol): -2035.6479811261
Atomization energy at 298.15 K (kcal/mol): -2048.005515863
Atomization enthalpy at 298.15 K (kcal/mol): -2060.453411896
Atomization free energy at 298.15 K (kcal/mol): -1889.932233709