Molecule SMILES: CC1(C)C(O)C2CCC12
Rotational constants A, B, C (GHz): 2.12045, 1.64031, 1.3222
Dipole moment mu (Debye): 1.5095
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.307
Electronic spatial extent r2 (Bohr^2): 1128.0693
Zero-point vibrational energy (Hartree): 0.205161
Internal energy at 0 K (Hartree): -388.268296
Internal energy at 298.15 K (Hartree): -388.258912
Enthalpy at 298.15 K (Hartree): -388.257968
Free energy at 298.15 K (Hartree): -388.301828
Heat capacity at 298.15 K (cal/mol K): 36.919
Atomization energy at 0 K (kcal/mol): -2149.6695039711
Atomization energy at 298.15 K (kcal/mol): -2164.2226926991
Atomization enthalpy at 298.15 K (kcal/mol): -2177.263584737
Atomization free energy at 298.15 K (kcal/mol): -1994.714314038