Molecule SMILES: CC(CO)OCC1CN1
Rotational constants A, B, C (GHz): 2.78633, 0.91295, 0.79886
Dipole moment mu (Debye): 2.645
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1530.4994
Zero-point vibrational energy (Hartree): 0.193127
Internal energy at 0 K (Hartree): -441.443665
Internal energy at 298.15 K (Hartree): -441.433319
Enthalpy at 298.15 K (Hartree): -441.432375
Free energy at 298.15 K (Hartree): -441.480367
Heat capacity at 298.15 K (cal/mol K): 37.122
Atomization energy at 0 K (kcal/mol): -1974.4351056851
Atomization energy at 298.15 K (kcal/mol): -1987.494822993
Atomization enthalpy at 298.15 K (kcal/mol): -1999.942719026
Atomization free energy at 298.15 K (kcal/mol): -1827.590469577