Molecule SMILES: CC1C=CC2COC12C
Rotational constants A, B, C (GHz): 2.12209, 1.87936, 1.4463
Dipole moment mu (Debye): 1.47
Isotropic polarizability alpha (Bohr^3): 82.92
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1044.6675
Zero-point vibrational energy (Hartree): 0.182798
Internal energy at 0 K (Hartree): -387.095253
Internal energy at 298.15 K (Hartree): -387.086758
Enthalpy at 298.15 K (Hartree): -387.085813
Free energy at 298.15 K (Hartree): -387.127877
Heat capacity at 298.15 K (cal/mol K): 33.402
Atomization energy at 0 K (kcal/mol): -2041.4260839981
Atomization energy at 298.15 K (kcal/mol): -2054.7600227391
Atomization enthalpy at 298.15 K (kcal/mol): -2066.614295258
Atomization free energy at 298.15 K (kcal/mol): -1899.2720776651