Molecule SMILES: CC1CC11C2CC1(O)C2
Rotational constants A, B, C (GHz): 2.73247, 1.3629, 1.24558
Dipole moment mu (Debye): 1.2385
Isotropic polarizability alpha (Bohr^3): 83.77
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 1144.1776
Zero-point vibrational energy (Hartree): 0.18189
Internal energy at 0 K (Hartree): -387.026237
Internal energy at 298.15 K (Hartree): -387.017582
Enthalpy at 298.15 K (Hartree): -387.016637
Free energy at 298.15 K (Hartree): -387.058983
Heat capacity at 298.15 K (cal/mol K): 34.445
Atomization energy at 0 K (kcal/mol): -1998.117922854
Atomization energy at 298.15 K (kcal/mol): -2011.3514601551
Atomization enthalpy at 298.15 K (kcal/mol): -2023.205732674
Atomization free energy at 298.15 K (kcal/mol): -1856.0404726191