Molecule SMILES: C1C2C3CCC(CO3)N12
Rotational constants A, B, C (GHz): 2.47439, 1.93563, 1.91706
Dipole moment mu (Debye): 1.8033
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0814
HOMO-LUMO gap (Hartree): 0.3084
Electronic spatial extent r2 (Bohr^2): 893.7106
Zero-point vibrational energy (Hartree): 0.175769
Internal energy at 0 K (Hartree): -403.127086
Internal energy at 298.15 K (Hartree): -403.120543
Enthalpy at 298.15 K (Hartree): -403.119599
Free energy at 298.15 K (Hartree): -403.157487
Heat capacity at 298.15 K (cal/mol K): 28.228
Atomization energy at 0 K (kcal/mol): -1912.7974066511
Atomization energy at 298.15 K (kcal/mol): -1926.4670627071
Atomization enthalpy at 298.15 K (kcal/mol): -1937.72896673
Atomization free energy at 298.15 K (kcal/mol): -1775.6258217781