Molecule SMILES: O=C1C=CC=CC2OC12
Rotational constants A, B, C (GHz): 2.53596, 1.84059, 1.22978
Dipole moment mu (Debye): 3.3747
Isotropic polarizability alpha (Bohr^3): 76.2
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1648
Electronic spatial extent r2 (Bohr^2): 987.0876
Zero-point vibrational energy (Hartree): 0.114034
Internal energy at 0 K (Hartree): -420.630396
Internal energy at 298.15 K (Hartree): -420.623398
Enthalpy at 298.15 K (Hartree): -420.622453
Free energy at 298.15 K (Hartree): -420.661991
Heat capacity at 298.15 K (cal/mol K): 27.041
Atomization energy at 0 K (kcal/mol): -1614.0761397641
Atomization energy at 298.15 K (kcal/mol): -1623.0175155051
Atomization enthalpy at 298.15 K (kcal/mol): -1631.313811994
Atomization free energy at 298.15 K (kcal/mol): -1511.133288314