Molecule SMILES: CC1NC1C(CO)CO
Rotational constants A, B, C (GHz): 2.4695, 0.98822, 0.80797
Dipole moment mu (Debye): 2.5963
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1493.7958
Zero-point vibrational energy (Hartree): 0.193725
Internal energy at 0 K (Hartree): -441.45134
Internal energy at 298.15 K (Hartree): -441.441054
Enthalpy at 298.15 K (Hartree): -441.44011
Free energy at 298.15 K (Hartree): -441.486959
Heat capacity at 298.15 K (cal/mol K): 37.796
Atomization energy at 0 K (kcal/mol): -1979.2512372601
Atomization energy at 298.15 K (kcal/mol): -1992.3486051081
Atomization enthalpy at 298.15 K (kcal/mol): -2004.796501141
Atomization free energy at 298.15 K (kcal/mol): -1831.727008905