Molecule SMILES: CC1C=CC2(C)OC12
Rotational constants A, B, C (GHz): 4.24169, 1.77891, 1.45985
Dipole moment mu (Debye): 1.7449
Isotropic polarizability alpha (Bohr^3): 72.5
HOMO energy (Hartree): -0.2411
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 916.6389
Zero-point vibrational energy (Hartree): 0.153266
Internal energy at 0 K (Hartree): -347.803634
Internal energy at 298.15 K (Hartree): -347.795981
Enthalpy at 298.15 K (Hartree): -347.795036
Free energy at 298.15 K (Hartree): -347.835048
Heat capacity at 298.15 K (cal/mol K): 29.646
Atomization energy at 0 K (kcal/mol): -1762.623207789
Atomization energy at 298.15 K (kcal/mol): -1773.8192233671
Atomization enthalpy at 298.15 K (kcal/mol): -1783.89513538
Atomization free energy at 298.15 K (kcal/mol): -1642.207995743