Molecule SMILES: COC12C3OC1C=CC23
Rotational constants A, B, C (GHz): 2.91948, 1.63315, 1.44513
Dipole moment mu (Debye): 2.1344
Isotropic polarizability alpha (Bohr^3): 72.12
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0017
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 966.4629
Zero-point vibrational energy (Hartree): 0.135683
Internal energy at 0 K (Hartree): -421.761622
Internal energy at 298.15 K (Hartree): -421.754183
Enthalpy at 298.15 K (Hartree): -421.753239
Free energy at 298.15 K (Hartree): -421.793526
Heat capacity at 298.15 K (cal/mol K): 29.128
Atomization energy at 0 K (kcal/mol): -1696.079015884
Atomization energy at 298.15 K (kcal/mol): -1706.5207656441
Atomization enthalpy at 298.15 K (kcal/mol): -1716.003681652
Atomization free energy at 298.15 K (kcal/mol): -1579.959102943