Molecule SMILES: C1CC(C1)C12CCC1O2
Rotational constants A, B, C (GHz): 3.85512, 1.061, 1.0042
Dipole moment mu (Debye): 1.812
Isotropic polarizability alpha (Bohr^3): 82.79
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0837
HOMO-LUMO gap (Hartree): 0.326
Electronic spatial extent r2 (Bohr^2): 1288.2396
Zero-point vibrational energy (Hartree): 0.18318
Internal energy at 0 K (Hartree): -387.04477
Internal energy at 298.15 K (Hartree): -387.036569
Enthalpy at 298.15 K (Hartree): -387.035625
Free energy at 298.15 K (Hartree): -387.078084
Heat capacity at 298.15 K (cal/mol K): 31.904
Atomization energy at 0 K (kcal/mol): -2009.7475471511
Atomization energy at 298.15 K (kcal/mol): -2023.2659735381
Atomization enthalpy at 298.15 K (kcal/mol): -2035.120873566
Atomization free energy at 298.15 K (kcal/mol): -1868.0265220281