Molecule SMILES: COC1OC(C)C=C1
Rotational constants A, B, C (GHz): 3.55263, 1.65109, 1.34022
Dipole moment mu (Debye): 0.789
Isotropic polarizability alpha (Bohr^3): 69.99
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2607
Electronic spatial extent r2 (Bohr^2): 983.5895
Zero-point vibrational energy (Hartree): 0.152994
Internal energy at 0 K (Hartree): -384.943459
Internal energy at 298.15 K (Hartree): -384.935252
Enthalpy at 298.15 K (Hartree): -384.934308
Free energy at 298.15 K (Hartree): -384.97633
Heat capacity at 298.15 K (cal/mol K): 29.928
Atomization energy at 0 K (kcal/mol): -1713.6888009511
Atomization energy at 298.15 K (kcal/mol): -1724.536549034
Atomization enthalpy at 298.15 K (kcal/mol): -1734.613088556
Atomization free energy at 298.15 K (kcal/mol): -1593.931845846