Molecule SMILES: C1C2C1N1CC3(CO3)C21
Rotational constants A, B, C (GHz): 3.53808, 1.53864, 1.38403
Dipole moment mu (Debye): 0.4976
Isotropic polarizability alpha (Bohr^3): 74.82
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.2841
Electronic spatial extent r2 (Bohr^2): 977.543
Zero-point vibrational energy (Hartree): 0.148616
Internal energy at 0 K (Hartree): -401.84497
Internal energy at 298.15 K (Hartree): -401.838065
Enthalpy at 298.15 K (Hartree): -401.837121
Free energy at 298.15 K (Hartree): -401.876086
Heat capacity at 298.15 K (cal/mol K): 28.325
Atomization energy at 0 K (kcal/mol): -1736.109697521
Atomization energy at 298.15 K (kcal/mol): -1747.775089831
Atomization enthalpy at 298.15 K (kcal/mol): -1757.851001844
Atomization free energy at 298.15 K (kcal/mol): -1612.757743355