Molecule SMILES: CC1=Cc2ccoc2C1
Rotational constants A, B, C (GHz): 4.96867, 1.20625, 0.98239
Dipole moment mu (Debye): 0.7522
Isotropic polarizability alpha (Bohr^3): 82.24
HOMO energy (Hartree): -0.1903
LUMO energy (Hartree): -0.0014
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1181.5273
Zero-point vibrational energy (Hartree): 0.13741
Internal energy at 0 K (Hartree): -384.727828
Internal energy at 298.15 K (Hartree): -384.720427
Enthalpy at 298.15 K (Hartree): -384.719482
Free energy at 298.15 K (Hartree): -384.759498
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1811.5488295011
Atomization energy at 298.15 K (kcal/mol): -1822.0150521121
Atomization enthalpy at 298.15 K (kcal/mol): -1831.497340611
Atomization free energy at 298.15 K (kcal/mol): -1695.5381031261