Molecule SMILES: CC1C(C(O)CO)N1C
Rotational constants A, B, C (GHz): 2.52612, 1.05465, 0.87165
Dipole moment mu (Debye): 1.3828
Isotropic polarizability alpha (Bohr^3): 78.96
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0602
HOMO-LUMO gap (Hartree): 0.2832
Electronic spatial extent r2 (Bohr^2): 1418.7395
Zero-point vibrational energy (Hartree): 0.191943
Internal energy at 0 K (Hartree): -441.441881
Internal energy at 298.15 K (Hartree): -441.431147
Enthalpy at 298.15 K (Hartree): -441.430203
Free energy at 298.15 K (Hartree): -441.477866
Heat capacity at 298.15 K (cal/mol K): 38.928
Atomization energy at 0 K (kcal/mol): -1973.3156296291
Atomization energy at 298.15 K (kcal/mol): -1986.131873445
Atomization enthalpy at 298.15 K (kcal/mol): -1998.5797694781
Atomization free energy at 298.15 K (kcal/mol): -1826.021069568