Molecule SMILES: CCC(CC(N)=O)OC
Rotational constants A, B, C (GHz): 1.94176, 1.13462, 0.77552
Dipole moment mu (Debye): 4.0188
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): 0.0389
HOMO-LUMO gap (Hartree): 0.2727
Electronic spatial extent r2 (Bohr^2): 1526.79
Zero-point vibrational energy (Hartree): 0.192201
Internal energy at 0 K (Hartree): -441.519499
Internal energy at 298.15 K (Hartree): -441.508441
Enthalpy at 298.15 K (Hartree): -441.507496
Free energy at 298.15 K (Hartree): -441.556733
Heat capacity at 298.15 K (cal/mol K): 39.207
Atomization energy at 0 K (kcal/mol): -2022.021623191
Atomization energy at 298.15 K (kcal/mol): -2034.6345540911
Atomization enthalpy at 298.15 K (kcal/mol): -2047.0818226151
Atomization free energy at 298.15 K (kcal/mol): -1875.5108218711