Molecule SMILES: C1CC=CC2OC2C1
Rotational constants A, B, C (GHz): 3.22475, 2.21017, 1.51129
Dipole moment mu (Debye): 2.1064
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 861.916
Zero-point vibrational energy (Hartree): 0.156164
Internal energy at 0 K (Hartree): -347.7926
Internal energy at 298.15 K (Hartree): -347.785803
Enthalpy at 298.15 K (Hartree): -347.784859
Free energy at 298.15 K (Hartree): -347.82324
Heat capacity at 298.15 K (cal/mol K): 27.184
Atomization energy at 0 K (kcal/mol): -1755.699273483
Atomization energy at 298.15 K (kcal/mol): -1767.4324367651
Atomization enthalpy at 298.15 K (kcal/mol): -1777.508976287
Atomization free energy at 298.15 K (kcal/mol): -1634.7983694711