Molecule SMILES: CCCC12CC1(O)CO2
Rotational constants A, B, C (GHz): 3.27773, 0.93322, 0.84628
Dipole moment mu (Debye): 1.9345
Isotropic polarizability alpha (Bohr^3): 79.95
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 1475.0747
Zero-point vibrational energy (Hartree): 0.180568
Internal energy at 0 K (Hartree): -424.185515
Internal energy at 298.15 K (Hartree): -424.175874
Enthalpy at 298.15 K (Hartree): -424.174929
Free energy at 298.15 K (Hartree): -424.220361
Heat capacity at 298.15 K (cal/mol K): 35.931
Atomization energy at 0 K (kcal/mol): -1961.3904485931
Atomization energy at 298.15 K (kcal/mol): -1974.0046345111
Atomization enthalpy at 298.15 K (kcal/mol): -1985.8589070301
Atomization free energy at 298.15 K (kcal/mol): -1820.3747435861