Molecule SMILES: CC1NC1C(O)CO
Rotational constants A, B, C (GHz): 2.59259, 1.65048, 1.3107
Dipole moment mu (Debye): 3.2225
Isotropic polarizability alpha (Bohr^3): 67.62
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.3025
Electronic spatial extent r2 (Bohr^2): 1023.7559
Zero-point vibrational energy (Hartree): 0.165391
Internal energy at 0 K (Hartree): -402.165126
Internal energy at 298.15 K (Hartree): -402.156422
Enthalpy at 298.15 K (Hartree): -402.155478
Free energy at 298.15 K (Hartree): -402.198203
Heat capacity at 298.15 K (cal/mol K): 32.646
Atomization energy at 0 K (kcal/mol): -1703.840047196
Atomization energy at 298.15 K (kcal/mol): -1715.2638485411
Atomization enthalpy at 298.15 K (kcal/mol): -1725.933384068
Atomization free energy at 298.15 K (kcal/mol): -1577.21877114