Molecule SMILES: CC12CC3C1CC3(O)C2
Rotational constants A, B, C (GHz): 3.03185, 1.46077, 1.45994
Dipole moment mu (Debye): 1.3143
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0803
HOMO-LUMO gap (Hartree): 0.3312
Electronic spatial extent r2 (Bohr^2): 1038.0854
Zero-point vibrational energy (Hartree): 0.183645
Internal energy at 0 K (Hartree): -387.06805
Internal energy at 298.15 K (Hartree): -387.060332
Enthalpy at 298.15 K (Hartree): -387.059388
Free energy at 298.15 K (Hartree): -387.099422
Heat capacity at 298.15 K (cal/mol K): 32.628
Atomization energy at 0 K (kcal/mol): -2024.3559566711
Atomization energy at 298.15 K (kcal/mol): -2038.1774699051
Atomization enthalpy at 298.15 K (kcal/mol): -2050.032369933
Atomization free energy at 298.15 K (kcal/mol): -1881.4163090701