Molecule SMILES: OCC1=CC2OC2C1O
Rotational constants A, B, C (GHz): 2.91265, 1.31731, 1.02368
Dipole moment mu (Debye): 1.1724
Isotropic polarizability alpha (Bohr^3): 68.67
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1152.5718
Zero-point vibrational energy (Hartree): 0.135789
Internal energy at 0 K (Hartree): -458.934533
Internal energy at 298.15 K (Hartree): -458.926316
Enthalpy at 298.15 K (Hartree): -458.925371
Free energy at 298.15 K (Hartree): -458.967491
Heat capacity at 298.15 K (cal/mol K): 31.136
Atomization energy at 0 K (kcal/mol): -1667.9063718201
Atomization energy at 298.15 K (kcal/mol): -1677.8592920691
Atomization enthalpy at 298.15 K (kcal/mol): -1687.341580568
Atomization free energy at 298.15 K (kcal/mol): -1552.1918296931