Molecule SMILES: COC1OCC(C)=C1
Rotational constants A, B, C (GHz): 5.16487, 1.28613, 1.12885
Dipole moment mu (Debye): 1.2654
Isotropic polarizability alpha (Bohr^3): 71.36
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0154
HOMO-LUMO gap (Hartree): 0.262
Electronic spatial extent r2 (Bohr^2): 1105.8417
Zero-point vibrational energy (Hartree): 0.152717
Internal energy at 0 K (Hartree): -384.945435
Internal energy at 298.15 K (Hartree): -384.936966
Enthalpy at 298.15 K (Hartree): -384.936021
Free energy at 298.15 K (Hartree): -384.978574
Heat capacity at 298.15 K (cal/mol K): 30.188
Atomization energy at 0 K (kcal/mol): -1714.928758735
Atomization energy at 298.15 K (kcal/mol): -1725.61209946
Atomization enthalpy at 298.15 K (kcal/mol): -1735.688011473
Atomization free energy at 298.15 K (kcal/mol): -1595.339976042