Molecule SMILES: C1OC11C2CC3CC1C23
Rotational constants A, B, C (GHz): 3.3276, 1.58718, 1.43772
Dipole moment mu (Debye): 1.8674
Isotropic polarizability alpha (Bohr^3): 78.15
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3248
Electronic spatial extent r2 (Bohr^2): 974.9498
Zero-point vibrational energy (Hartree): 0.160939
Internal energy at 0 K (Hartree): -385.824372
Internal energy at 298.15 K (Hartree): -385.817576
Enthalpy at 298.15 K (Hartree): -385.816632
Free energy at 298.15 K (Hartree): -385.855296
Heat capacity at 298.15 K (cal/mol K): 28.389
Atomization energy at 0 K (kcal/mol): -1871.788438483
Atomization energy at 298.15 K (kcal/mol): -1884.411409527
Atomization enthalpy at 298.15 K (kcal/mol): -1895.080317545
Atomization free energy at 298.15 K (kcal/mol): -1741.938628622