Molecule SMILES: C1CCC2OC2C=CC1
Rotational constants A, B, C (GHz): 2.16563, 1.85988, 1.25521
Dipole moment mu (Debye): 1.4816
Isotropic polarizability alpha (Bohr^3): 83.72
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1082.24
Zero-point vibrational energy (Hartree): 0.185235
Internal energy at 0 K (Hartree): -387.081493
Internal energy at 298.15 K (Hartree): -387.073654
Enthalpy at 298.15 K (Hartree): -387.07271
Free energy at 298.15 K (Hartree): -387.11339
Heat capacity at 298.15 K (cal/mol K): 31.754
Atomization energy at 0 K (kcal/mol): -2032.7915601581
Atomization energy at 298.15 K (kcal/mol): -2046.537144803
Atomization enthalpy at 298.15 K (kcal/mol): -2058.392044831
Atomization free energy at 298.15 K (kcal/mol): -1890.181354782