Molecule SMILES: CC1C(O)C2C3CC3C12
Rotational constants A, B, C (GHz): 2.34406, 1.72219, 1.49408
Dipole moment mu (Debye): 1.2801
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0615
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1023.0576
Zero-point vibrational energy (Hartree): 0.183287
Internal energy at 0 K (Hartree): -387.027597
Internal energy at 298.15 K (Hartree): -387.019342
Enthalpy at 298.15 K (Hartree): -387.018398
Free energy at 298.15 K (Hartree): -387.059843
Heat capacity at 298.15 K (cal/mol K): 33.201
Atomization energy at 0 K (kcal/mol): -1998.9713350941
Atomization energy at 298.15 K (kcal/mol): -2012.455875995
Atomization enthalpy at 298.15 K (kcal/mol): -2024.310776023
Atomization free energy at 298.15 K (kcal/mol): -1856.580130359