Molecule SMILES: O=CC1OC2CC=CC12
Rotational constants A, B, C (GHz): 2.81538, 1.5259, 1.36683
Dipole moment mu (Debye): 3.5507
Isotropic polarizability alpha (Bohr^3): 73.25
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1001.8874
Zero-point vibrational energy (Hartree): 0.13612
Internal energy at 0 K (Hartree): -421.822056
Internal energy at 298.15 K (Hartree): -421.814521
Enthalpy at 298.15 K (Hartree): -421.813577
Free energy at 298.15 K (Hartree): -421.854746
Heat capacity at 298.15 K (cal/mol K): 28.241
Atomization energy at 0 K (kcal/mol): -1734.00189479
Atomization energy at 298.15 K (kcal/mol): -1744.383403686
Atomization enthalpy at 298.15 K (kcal/mol): -1753.866319694
Atomization free energy at 298.15 K (kcal/mol): -1618.375203923