Molecule SMILES: CCC1NC1(CO)CO
Rotational constants A, B, C (GHz): 2.90121, 0.94638, 0.81861
Dipole moment mu (Debye): 2.3203
Isotropic polarizability alpha (Bohr^3): 79.02
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1501.3419
Zero-point vibrational energy (Hartree): 0.193804
Internal energy at 0 K (Hartree): -441.457106
Internal energy at 298.15 K (Hartree): -441.446851
Enthalpy at 298.15 K (Hartree): -441.445907
Free energy at 298.15 K (Hartree): -441.49262
Heat capacity at 298.15 K (cal/mol K): 37.753
Atomization energy at 0 K (kcal/mol): -1982.8694541541
Atomization energy at 298.15 K (kcal/mol): -1995.986274781
Atomization enthalpy at 298.15 K (kcal/mol): -2008.434170814
Atomization free energy at 298.15 K (kcal/mol): -1835.279337354