Molecule SMILES: CCC(C)OC(=O)CN
Rotational constants A, B, C (GHz): 2.74513, 0.87138, 0.7456
Dipole moment mu (Debye): 1.9008
Isotropic polarizability alpha (Bohr^3): 79.43
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2619
Electronic spatial extent r2 (Bohr^2): 1636.9627
Zero-point vibrational energy (Hartree): 0.191969
Internal energy at 0 K (Hartree): -441.528292
Internal energy at 298.15 K (Hartree): -441.517014
Enthalpy at 298.15 K (Hartree): -441.51607
Free energy at 298.15 K (Hartree): -441.565989
Heat capacity at 298.15 K (cal/mol K): 39.258
Atomization energy at 0 K (kcal/mol): -2027.5393098281
Atomization energy at 298.15 K (kcal/mol): -2040.0141887481
Atomization enthalpy at 298.15 K (kcal/mol): -2052.4620847811
Atomization free energy at 298.15 K (kcal/mol): -1881.319045175