Molecule SMILES: CCC1NC1C(O)CO
Rotational constants A, B, C (GHz): 3.35684, 0.77071, 0.71344
Dipole moment mu (Debye): 3.5178
Isotropic polarizability alpha (Bohr^3): 79.47
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3056
Electronic spatial extent r2 (Bohr^2): 1684.5114
Zero-point vibrational energy (Hartree): 0.192986
Internal energy at 0 K (Hartree): -441.453267
Internal energy at 298.15 K (Hartree): -441.442729
Enthalpy at 298.15 K (Hartree): -441.441784
Free energy at 298.15 K (Hartree): -441.489835
Heat capacity at 298.15 K (cal/mol K): 38.185
Atomization energy at 0 K (kcal/mol): -1980.460447103
Atomization energy at 298.15 K (kcal/mol): -1993.399682683
Atomization enthalpy at 298.15 K (kcal/mol): -2005.846951207
Atomization free energy at 298.15 K (kcal/mol): -1833.5317247891