Molecule SMILES: C1C=CC=CC2OC12
Rotational constants A, B, C (GHz): 3.42038, 2.31033, 1.51453
Dipole moment mu (Debye): 1.8112
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0324
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 823.6635
Zero-point vibrational energy (Hartree): 0.132536
Internal energy at 0 K (Hartree): -346.592038
Internal energy at 298.15 K (Hartree): -346.585622
Enthalpy at 298.15 K (Hartree): -346.584678
Free energy at 298.15 K (Hartree): -346.622384
Heat capacity at 298.15 K (cal/mol K): 25.496
Atomization energy at 0 K (kcal/mol): -1630.1874333391
Atomization energy at 298.15 K (kcal/mol): -1640.3825720621
Atomization enthalpy at 298.15 K (kcal/mol): -1649.273119574
Atomization free energy at 298.15 K (kcal/mol): -1522.4730034531