Molecule SMILES: C1OC11CCC=CC=C1
Rotational constants A, B, C (GHz): 3.08397, 1.41965, 1.08199
Dipole moment mu (Debye): 1.6236
Isotropic polarizability alpha (Bohr^3): 86.21
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1136.7163
Zero-point vibrational energy (Hartree): 0.161071
Internal energy at 0 K (Hartree): -385.885683
Internal energy at 298.15 K (Hartree): -385.877967
Enthalpy at 298.15 K (Hartree): -385.877023
Free energy at 298.15 K (Hartree): -385.917994
Heat capacity at 298.15 K (cal/mol K): 30.599
Atomization energy at 0 K (kcal/mol): -1910.261642782
Atomization energy at 298.15 K (kcal/mol): -1922.3073055461
Atomization enthalpy at 298.15 K (kcal/mol): -1932.976213564
Atomization free energy at 298.15 K (kcal/mol): -1781.2821879041