Molecule SMILES: COC(=O)C(C)N(C)C
Rotational constants A, B, C (GHz): 2.58709, 1.01729, 0.96044
Dipole moment mu (Debye): 1.4214
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2086
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1419.5146
Zero-point vibrational energy (Hartree): 0.191292
Internal energy at 0 K (Hartree): -441.501682
Internal energy at 298.15 K (Hartree): -441.490499
Enthalpy at 298.15 K (Hartree): -441.489555
Free energy at 298.15 K (Hartree): -441.538429
Heat capacity at 298.15 K (cal/mol K): 39.111
Atomization energy at 0 K (kcal/mol): -2010.8412953381
Atomization energy at 298.15 K (kcal/mol): -2023.375787613
Atomization enthalpy at 298.15 K (kcal/mol): -2035.823683646
Atomization free energy at 298.15 K (kcal/mol): -1864.024897135