Molecule SMILES: CC1C2C3C2C2(CO2)C13
Rotational constants A, B, C (GHz): 2.7152, 1.81976, 1.36817
Dipole moment mu (Debye): 2.0096
Isotropic polarizability alpha (Bohr^3): 78.61
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0957
HOMO-LUMO gap (Hartree): 0.3504
Electronic spatial extent r2 (Bohr^2): 994.0596
Zero-point vibrational energy (Hartree): 0.159657
Internal energy at 0 K (Hartree): -385.818493
Internal energy at 298.15 K (Hartree): -385.811098
Enthalpy at 298.15 K (Hartree): -385.810154
Free energy at 298.15 K (Hartree): -385.849917
Heat capacity at 298.15 K (cal/mol K): 30.198
Atomization energy at 0 K (kcal/mol): -1868.0993130721
Atomization energy at 298.15 K (kcal/mol): -1880.3464062251
Atomization enthalpy at 298.15 K (kcal/mol): -1891.015314243
Atomization free energy at 298.15 K (kcal/mol): -1738.5632577111