Molecule SMILES: O=C1CC=CC11CCO1
Rotational constants A, B, C (GHz): 2.86827, 1.62743, 1.23983
Dipole moment mu (Debye): 2.8248
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0357
HOMO-LUMO gap (Hartree): 0.1926
Electronic spatial extent r2 (Bohr^2): 1028.1647
Zero-point vibrational energy (Hartree): 0.136146
Internal energy at 0 K (Hartree): -421.833228
Internal energy at 298.15 K (Hartree): -421.825458
Enthalpy at 298.15 K (Hartree): -421.824514
Free energy at 298.15 K (Hartree): -421.866248
Heat capacity at 298.15 K (cal/mol K): 29.116
Atomization energy at 0 K (kcal/mol): -1741.0124253381
Atomization energy at 298.15 K (kcal/mol): -1751.2464696191
Atomization enthalpy at 298.15 K (kcal/mol): -1760.729385627
Atomization free energy at 298.15 K (kcal/mol): -1625.592812441