Molecule SMILES: C(C1CO1)C1=CCCC1
Rotational constants A, B, C (GHz): 4.09995, 0.84321, 0.80912
Dipole moment mu (Debye): 1.7505
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2272
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1517.8221
Zero-point vibrational energy (Hartree): 0.183297
Internal energy at 0 K (Hartree): -387.084369
Internal energy at 298.15 K (Hartree): -387.075602
Enthalpy at 298.15 K (Hartree): -387.074658
Free energy at 298.15 K (Hartree): -387.119053
Heat capacity at 298.15 K (cal/mol K): 32.508
Atomization energy at 0 K (kcal/mol): -2034.596276042
Atomization energy at 298.15 K (kcal/mol): -2047.759532335
Atomization enthalpy at 298.15 K (kcal/mol): -2059.614432363
Atomization free energy at 298.15 K (kcal/mol): -1893.734938249