Molecule SMILES: CCCNC(=O)C(C)O
Rotational constants A, B, C (GHz): 3.71718, 0.70082, 0.64425
Dipole moment mu (Debye): 4.2503
Isotropic polarizability alpha (Bohr^3): 80.49
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1835.5606
Zero-point vibrational energy (Hartree): 0.192347
Internal energy at 0 K (Hartree): -441.530029
Internal energy at 298.15 K (Hartree): -441.518967
Enthalpy at 298.15 K (Hartree): -441.518023
Free energy at 298.15 K (Hartree): -441.567955
Heat capacity at 298.15 K (cal/mol K): 39.072
Atomization energy at 0 K (kcal/mol): -2028.6292929611
Atomization energy at 298.15 K (kcal/mol): -2041.239713825
Atomization enthalpy at 298.15 K (kcal/mol): -2053.687609858
Atomization free energy at 298.15 K (kcal/mol): -1882.552727869