Molecule SMILES: CN1C2CC3(CO3)C12C
Rotational constants A, B, C (GHz): 2.28885, 1.64619, 1.40258
Dipole moment mu (Debye): 1.7128
Isotropic polarizability alpha (Bohr^3): 79.62
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3146
Electronic spatial extent r2 (Bohr^2): 1060.0121
Zero-point vibrational energy (Hartree): 0.169396
Internal energy at 0 K (Hartree): -403.082193
Internal energy at 298.15 K (Hartree): -403.073378
Enthalpy at 298.15 K (Hartree): -403.072434
Free energy at 298.15 K (Hartree): -403.115132
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -1884.6266451141
Atomization energy at 298.15 K (kcal/mol): -1896.8706007221
Atomization enthalpy at 298.15 K (kcal/mol): -1908.132504745
Atomization free energy at 298.15 K (kcal/mol): -1749.0476780831