Molecule SMILES: CC1C2CC3(CO3)C12C
Rotational constants A, B, C (GHz): 2.20697, 1.61445, 1.36585
Dipole moment mu (Debye): 1.8591
Isotropic polarizability alpha (Bohr^3): 82.89
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0835
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1098.1355
Zero-point vibrational energy (Hartree): 0.181282
Internal energy at 0 K (Hartree): -387.048361
Internal energy at 298.15 K (Hartree): -387.039385
Enthalpy at 298.15 K (Hartree): -387.038441
Free energy at 298.15 K (Hartree): -387.081469
Heat capacity at 298.15 K (cal/mol K): 34.704
Atomization energy at 0 K (kcal/mol): -2012.0009319701
Atomization energy at 298.15 K (kcal/mol): -2025.0330388821
Atomization enthalpy at 298.15 K (kcal/mol): -2036.88793891
Atomization free energy at 298.15 K (kcal/mol): -1870.1506399931