Molecule SMILES: C1OC2CC3C1C3C=C2
Rotational constants A, B, C (GHz): 2.35956, 2.17225, 1.90896
Dipole moment mu (Debye): 1.546
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 868.883
Zero-point vibrational energy (Hartree): 0.164065
Internal energy at 0 K (Hartree): -385.895429
Internal energy at 298.15 K (Hartree): -385.889099
Enthalpy at 298.15 K (Hartree): -385.888155
Free energy at 298.15 K (Hartree): -385.925605
Heat capacity at 298.15 K (cal/mol K): 27.46
Atomization energy at 0 K (kcal/mol): -1916.377345496
Atomization energy at 298.15 K (kcal/mol): -1929.2927357341
Atomization enthalpy at 298.15 K (kcal/mol): -1939.961643752
Atomization free energy at 298.15 K (kcal/mol): -1786.0581589031