Molecule SMILES: OC12C3C1C1=CC2OC31
Rotational constants A, B, C (GHz): 3.2946, 2.03985, 1.84853
Dipole moment mu (Debye): 2.3551
Isotropic polarizability alpha (Bohr^3): 67.14
HOMO energy (Hartree): -0.2125
LUMO energy (Hartree): -0.0262
HOMO-LUMO gap (Hartree): 0.1863
Electronic spatial extent r2 (Bohr^2): 781.6557
Zero-point vibrational energy (Hartree): 0.11256
Internal energy at 0 K (Hartree): -420.482004
Internal energy at 298.15 K (Hartree): -420.475686
Enthalpy at 298.15 K (Hartree): -420.474742
Free energy at 298.15 K (Hartree): -420.512158
Heat capacity at 298.15 K (cal/mol K): 26.498
Atomization energy at 0 K (kcal/mol): -1520.9588242361
Atomization energy at 298.15 K (kcal/mol): -1530.326906097
Atomization enthalpy at 298.15 K (kcal/mol): -1538.623830095
Atomization free energy at 298.15 K (kcal/mol): -1417.1117323171