Molecule SMILES: C1C2C3CC(CO3)N12
Rotational constants A, B, C (GHz): 3.45703, 2.5353, 2.48572
Dipole moment mu (Debye): 0.6558
Isotropic polarizability alpha (Bohr^3): 66.03
HOMO energy (Hartree): -0.2249
LUMO energy (Hartree): 0.0956
HOMO-LUMO gap (Hartree): 0.3205
Electronic spatial extent r2 (Bohr^2): 686.6387
Zero-point vibrational energy (Hartree): 0.146204
Internal energy at 0 K (Hartree): -363.826033
Internal energy at 298.15 K (Hartree): -363.82059
Enthalpy at 298.15 K (Hartree): -363.819645
Free energy at 298.15 K (Hartree): -363.855147
Heat capacity at 298.15 K (cal/mol K): 23.605
Atomization energy at 0 K (kcal/mol): -1628.0746105361
Atomization energy at 298.15 K (kcal/mol): -1639.7682407511
Atomization enthalpy at 298.15 K (kcal/mol): -1649.251156759
Atomization free energy at 298.15 K (kcal/mol): -1512.5935017571