Molecule SMILES: CC1C2CC1(C)CCO2
Rotational constants A, B, C (GHz): 2.36606, 1.69679, 1.26355
Dipole moment mu (Debye): 1.4371
Isotropic polarizability alpha (Bohr^3): 84.59
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1117.6024
Zero-point vibrational energy (Hartree): 0.206895
Internal energy at 0 K (Hartree): -388.288157
Internal energy at 298.15 K (Hartree): -388.279539
Enthalpy at 298.15 K (Hartree): -388.278595
Free energy at 298.15 K (Hartree): -388.320502
Heat capacity at 298.15 K (cal/mol K): 34.924
Atomization energy at 0 K (kcal/mol): -2162.1324602201
Atomization energy at 298.15 K (kcal/mol): -2177.1663208421
Atomization enthalpy at 298.15 K (kcal/mol): -2190.20721288
Atomization free energy at 298.15 K (kcal/mol): -2006.432417104