Molecule SMILES: COC1C(O)C1C(C)O
Rotational constants A, B, C (GHz): 2.44885, 1.15199, 0.92372
Dipole moment mu (Debye): 3.2679
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0608
HOMO-LUMO gap (Hartree): 0.2914
Electronic spatial extent r2 (Bohr^2): 1354.4863
Zero-point vibrational energy (Hartree): 0.179487
Internal energy at 0 K (Hartree): -461.321576
Internal energy at 298.15 K (Hartree): -461.311004
Enthalpy at 298.15 K (Hartree): -461.31006
Free energy at 298.15 K (Hartree): -461.357428
Heat capacity at 298.15 K (cal/mol K): 38.288
Atomization energy at 0 K (kcal/mol): -1910.0940978791
Atomization energy at 298.15 K (kcal/mol): -1922.1234454091
Atomization enthalpy at 298.15 K (kcal/mol): -1933.9783454371
Atomization free energy at 298.15 K (kcal/mol): -1769.4536432541