Molecule SMILES: CC1=CC2CC2C2OC12
Rotational constants A, B, C (GHz): 2.7992, 1.68065, 1.21904
Dipole moment mu (Debye): 1.7322
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1062.5331
Zero-point vibrational energy (Hartree): 0.160782
Internal energy at 0 K (Hartree): -385.879721
Internal energy at 298.15 K (Hartree): -385.872179
Enthalpy at 298.15 K (Hartree): -385.871235
Free energy at 298.15 K (Hartree): -385.911419
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1906.5204341241
Atomization energy at 298.15 K (kcal/mol): -1918.6752834541
Atomization enthalpy at 298.15 K (kcal/mol): -1929.344191472
Atomization free energy at 298.15 K (kcal/mol): -1777.1563162291