Molecule SMILES: C(C1CO1)C1CC=CC1
Rotational constants A, B, C (GHz): 4.38251, 0.89423, 0.78374
Dipole moment mu (Debye): 1.7049
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 1476.8668
Zero-point vibrational energy (Hartree): 0.183291
Internal energy at 0 K (Hartree): -387.080392
Internal energy at 298.15 K (Hartree): -387.0718
Enthalpy at 298.15 K (Hartree): -387.070856
Free energy at 298.15 K (Hartree): -387.114574
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -2032.1006727491
Atomization energy at 298.15 K (kcal/mol): -2045.373743117
Atomization enthalpy at 298.15 K (kcal/mol): -2057.228643145
Atomization free energy at 298.15 K (kcal/mol): -1890.924325438