Molecule SMILES: CN1C2CCC3(CO3)C12
Rotational constants A, B, C (GHz): 2.65219, 1.57373, 1.34233
Dipole moment mu (Debye): 2.1218
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.075
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1051.4249
Zero-point vibrational energy (Hartree): 0.171444
Internal energy at 0 K (Hartree): -403.104948
Internal energy at 298.15 K (Hartree): -403.096651
Enthalpy at 298.15 K (Hartree): -403.095707
Free energy at 298.15 K (Hartree): -403.138105
Heat capacity at 298.15 K (cal/mol K): 31.791
Atomization energy at 0 K (kcal/mol): -1898.905612409
Atomization energy at 298.15 K (kcal/mol): -1911.4746176791
Atomization enthalpy at 298.15 K (kcal/mol): -1922.736521702
Atomization free energy at 298.15 K (kcal/mol): -1763.46344234