Molecule SMILES: C1CC2C3OC4C1C2C34
Rotational constants A, B, C (GHz): 2.84416, 2.10972, 1.9898
Dipole moment mu (Debye): 1.5579
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3061
Electronic spatial extent r2 (Bohr^2): 832.2163
Zero-point vibrational energy (Hartree): 0.163447
Internal energy at 0 K (Hartree): -385.85274
Internal energy at 298.15 K (Hartree): -385.846813
Enthalpy at 298.15 K (Hartree): -385.845869
Free energy at 298.15 K (Hartree): -385.882728
Heat capacity at 298.15 K (cal/mol K): 25.94
Atomization energy at 0 K (kcal/mol): -1889.589613795
Atomization energy at 298.15 K (kcal/mol): -1902.7578901601
Atomization enthalpy at 298.15 K (kcal/mol): -1913.426798178
Atomization free energy at 298.15 K (kcal/mol): -1759.15245551