Molecule SMILES: CC1=CC2(C)OC1C=C2
Rotational constants A, B, C (GHz): 2.99676, 1.57555, 1.32404
Dipole moment mu (Debye): 1.7029
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.1995
Electronic spatial extent r2 (Bohr^2): 1050.7142
Zero-point vibrational energy (Hartree): 0.158576
Internal energy at 0 K (Hartree): -385.876764
Internal energy at 298.15 K (Hartree): -385.868747
Enthalpy at 298.15 K (Hartree): -385.867802
Free energy at 298.15 K (Hartree): -385.908673
Heat capacity at 298.15 K (cal/mol K): 32.298
Atomization energy at 0 K (kcal/mol): -1904.664890011
Atomization energy at 298.15 K (kcal/mol): -1916.5216725661
Atomization enthalpy at 298.15 K (kcal/mol): -1927.189953075
Atomization free energy at 298.15 K (kcal/mol): -1775.4331765151