Molecule SMILES: OCCC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.1823, 0.97421, 0.93544
Dipole moment mu (Debye): 1.2758
Isotropic polarizability alpha (Bohr^3): 83.12
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1368.5233
Zero-point vibrational energy (Hartree): 0.183485
Internal energy at 0 K (Hartree): -387.080499
Internal energy at 298.15 K (Hartree): -387.071742
Enthalpy at 298.15 K (Hartree): -387.070798
Free energy at 298.15 K (Hartree): -387.11457
Heat capacity at 298.15 K (cal/mol K): 33.349
Atomization energy at 0 K (kcal/mol): -2032.167816212
Atomization energy at 298.15 K (kcal/mol): -2045.337347595
Atomization enthalpy at 298.15 K (kcal/mol): -2057.192247623
Atomization free energy at 298.15 K (kcal/mol): -1890.921815402