Molecule SMILES: CC1=CC2CCC1C2O
Rotational constants A, B, C (GHz): 2.14661, 1.78547, 1.39821
Dipole moment mu (Debye): 1.8258
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0184
HOMO-LUMO gap (Hartree): 0.2528
Electronic spatial extent r2 (Bohr^2): 1061.2463
Zero-point vibrational energy (Hartree): 0.184976
Internal energy at 0 K (Hartree): -387.109367
Internal energy at 298.15 K (Hartree): -387.101426
Enthalpy at 298.15 K (Hartree): -387.100481
Free energy at 298.15 K (Hartree): -387.141254
Heat capacity at 298.15 K (cal/mol K): 32.519
Atomization energy at 0 K (kcal/mol): -2050.2827460241
Atomization energy at 298.15 K (kcal/mol): -2063.9643247511
Atomization enthalpy at 298.15 K (kcal/mol): -2075.81859727
Atomization free energy at 298.15 K (kcal/mol): -1907.6662655581