Molecule SMILES: CC1N(C)C2C(O)C12O
Rotational constants A, B, C (GHz): 2.09334, 1.56094, 1.39761
Dipole moment mu (Debye): 1.8276
Isotropic polarizability alpha (Bohr^3): 75.32
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1084.0615
Zero-point vibrational energy (Hartree): 0.168533
Internal energy at 0 K (Hartree): -440.221684
Internal energy at 298.15 K (Hartree): -440.211998
Enthalpy at 298.15 K (Hartree): -440.211054
Free energy at 298.15 K (Hartree): -440.255254
Heat capacity at 298.15 K (cal/mol K): 36.688
Atomization energy at 0 K (kcal/mol): -1835.48265027
Atomization energy at 298.15 K (kcal/mol): -1847.17941803
Atomization enthalpy at 298.15 K (kcal/mol): -1858.441322053
Atomization free energy at 298.15 K (kcal/mol): -1700.043617746