Molecule SMILES: CC1=CC2CCC2OC1
Rotational constants A, B, C (GHz): 3.47112, 1.29163, 1.04154
Dipole moment mu (Debye): 1.1354
Isotropic polarizability alpha (Bohr^3): 85.8
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1216.3483
Zero-point vibrational energy (Hartree): 0.183807
Internal energy at 0 K (Hartree): -387.093
Internal energy at 298.15 K (Hartree): -387.084777
Enthalpy at 298.15 K (Hartree): -387.083833
Free energy at 298.15 K (Hartree): -387.125626
Heat capacity at 298.15 K (cal/mol K): 32.294
Atomization energy at 0 K (kcal/mol): -2040.0123062211
Atomization energy at 298.15 K (kcal/mol): -2053.5169274101
Atomization enthalpy at 298.15 K (kcal/mol): -2065.371827438
Atomization free energy at 298.15 K (kcal/mol): -1897.8595549061