Molecule SMILES: COC1CC(C)(O)C=C1
Rotational constants A, B, C (GHz): 3.67909, 0.94776, 0.9123
Dipole moment mu (Debye): 2.3769
Isotropic polarizability alpha (Bohr^3): 81.54
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2623
Electronic spatial extent r2 (Bohr^2): 1402.4656
Zero-point vibrational energy (Hartree): 0.180663
Internal energy at 0 K (Hartree): -424.226357
Internal energy at 298.15 K (Hartree): -424.216645
Enthalpy at 298.15 K (Hartree): -424.215701
Free energy at 298.15 K (Hartree): -424.260858
Heat capacity at 298.15 K (cal/mol K): 36.471
Atomization energy at 0 K (kcal/mol): -1987.0191711711
Atomization energy at 298.15 K (kcal/mol): -1999.5888039501
Atomization enthalpy at 298.15 K (kcal/mol): -2011.443703978
Atomization free energy at 298.15 K (kcal/mol): -1845.7869755591