Molecule SMILES: C1C2C3CC3C3(CO3)C12
Rotational constants A, B, C (GHz): 2.7442, 1.78142, 1.37318
Dipole moment mu (Debye): 2.0001
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 990.1505
Zero-point vibrational energy (Hartree): 0.160957
Internal energy at 0 K (Hartree): -385.844219
Internal energy at 298.15 K (Hartree): -385.837157
Enthalpy at 298.15 K (Hartree): -385.836212
Free energy at 298.15 K (Hartree): -385.875458
Heat capacity at 298.15 K (cal/mol K): 29.438
Atomization energy at 0 K (kcal/mol): -1884.2426096061
Atomization energy at 298.15 K (kcal/mol): -1896.6986632561
Atomization enthalpy at 298.15 K (kcal/mol): -1907.366943765
Atomization free energy at 298.15 K (kcal/mol): -1754.5904650801