Molecule SMILES: CC1C2C3C4C3C1OC24
Rotational constants A, B, C (GHz): 3.05277, 1.98054, 1.72381
Dipole moment mu (Debye): 1.5415
Isotropic polarizability alpha (Bohr^3): 75.72
HOMO energy (Hartree): -0.2427
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 877.2078
Zero-point vibrational energy (Hartree): 0.162601
Internal energy at 0 K (Hartree): -385.868506
Internal energy at 298.15 K (Hartree): -385.862218
Enthalpy at 298.15 K (Hartree): -385.861274
Free energy at 298.15 K (Hartree): -385.898761
Heat capacity at 298.15 K (cal/mol K): 27.27
Atomization energy at 0 K (kcal/mol): -1899.4829206891
Atomization energy at 298.15 K (kcal/mol): -1912.4246663051
Atomization enthalpy at 298.15 K (kcal/mol): -1923.093574323
Atomization free energy at 298.15 K (kcal/mol): -1769.2133073071