Molecule SMILES: C1CC2(C1)CC3(C2)CO3
Rotational constants A, B, C (GHz): 4.43686, 0.99837, 0.96958
Dipole moment mu (Debye): 1.8905
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2564
LUMO energy (Hartree): 0.0769
HOMO-LUMO gap (Hartree): 0.3333
Electronic spatial extent r2 (Bohr^2): 1306.3476
Zero-point vibrational energy (Hartree): 0.182438
Internal energy at 0 K (Hartree): -387.048124
Internal energy at 298.15 K (Hartree): -387.039886
Enthalpy at 298.15 K (Hartree): -387.038942
Free energy at 298.15 K (Hartree): -387.081188
Heat capacity at 298.15 K (cal/mol K): 32.529
Atomization energy at 0 K (kcal/mol): -2011.852212337
Atomization energy at 298.15 K (kcal/mol): -2025.3474208911
Atomization enthalpy at 298.15 K (kcal/mol): -2037.202320919
Atomization free energy at 298.15 K (kcal/mol): -1869.9743099641