Molecule SMILES: O=CC1=CC2COC2C1
Rotational constants A, B, C (GHz): 4.14904, 1.10811, 0.99057
Dipole moment mu (Debye): 3.8342
Isotropic polarizability alpha (Bohr^3): 77.12
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0616
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1191.1398
Zero-point vibrational energy (Hartree): 0.136848
Internal energy at 0 K (Hartree): -421.832703
Internal energy at 298.15 K (Hartree): -421.825205
Enthalpy at 298.15 K (Hartree): -421.82426
Free energy at 298.15 K (Hartree): -421.865116
Heat capacity at 298.15 K (cal/mol K): 28.193
Atomization energy at 0 K (kcal/mol): -1740.6829831131
Atomization energy at 298.15 K (kcal/mol): -1751.087709842
Atomization enthalpy at 298.15 K (kcal/mol): -1760.569998341
Atomization free energy at 298.15 K (kcal/mol): -1624.882472253