Molecule SMILES: CC1=CC2OC2(C)C1O
Rotational constants A, B, C (GHz): 2.72675, 1.50677, 1.19526
Dipole moment mu (Debye): 1.9517
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2375
Electronic spatial extent r2 (Bohr^2): 1108.3096
Zero-point vibrational energy (Hartree): 0.157932
Internal energy at 0 K (Hartree): -423.025299
Internal energy at 298.15 K (Hartree): -423.016459
Enthalpy at 298.15 K (Hartree): -423.015514
Free energy at 298.15 K (Hartree): -423.058296
Heat capacity at 298.15 K (cal/mol K): 33.901
Atomization energy at 0 K (kcal/mol): -1861.1960865631
Atomization energy at 298.15 K (kcal/mol): -1872.535801702
Atomization enthalpy at 298.15 K (kcal/mol): -1883.204082211
Atomization free energy at 298.15 K (kcal/mol): -1732.391079187