Molecule SMILES: O=CC1=CC2CC(C1)O2
Rotational constants A, B, C (GHz): 4.00933, 1.20652, 1.07874
Dipole moment mu (Debye): 3.1237
Isotropic polarizability alpha (Bohr^3): 75.76
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0633
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1119.8562
Zero-point vibrational energy (Hartree): 0.137349
Internal energy at 0 K (Hartree): -421.826538
Internal energy at 298.15 K (Hartree): -421.819394
Enthalpy at 298.15 K (Hartree): -421.81845
Free energy at 298.15 K (Hartree): -421.858234
Heat capacity at 298.15 K (cal/mol K): 28.025
Atomization energy at 0 K (kcal/mol): -1736.8143901281
Atomization energy at 298.15 K (kcal/mol): -1747.441255043
Atomization enthalpy at 298.15 K (kcal/mol): -1756.924171051
Atomization free energy at 298.15 K (kcal/mol): -1620.563955315