Molecule SMILES: CCC(C)(O)CC(N)=O
Rotational constants A, B, C (GHz): 3.26056, 0.91989, 0.86421
Dipole moment mu (Debye): 4.1655
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1453.7252
Zero-point vibrational energy (Hartree): 0.191698
Internal energy at 0 K (Hartree): -441.533935
Internal energy at 298.15 K (Hartree): -441.522991
Enthalpy at 298.15 K (Hartree): -441.522047
Free energy at 298.15 K (Hartree): -441.569903
Heat capacity at 298.15 K (cal/mol K): 40.633
Atomization energy at 0 K (kcal/mol): -2031.0803431151
Atomization energy at 298.15 K (kcal/mol): -2043.764810041
Atomization enthalpy at 298.15 K (kcal/mol): -2056.212706074
Atomization free energy at 298.15 K (kcal/mol): -1883.7751154011