Molecule SMILES: C1C2CC3C4OC4C1C23
Rotational constants A, B, C (GHz): 2.80194, 2.11933, 1.72827
Dipole moment mu (Debye): 1.7514
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 867.5816
Zero-point vibrational energy (Hartree): 0.16271
Internal energy at 0 K (Hartree): -385.851442
Internal energy at 298.15 K (Hartree): -385.845308
Enthalpy at 298.15 K (Hartree): -385.844364
Free energy at 298.15 K (Hartree): -385.881535
Heat capacity at 298.15 K (cal/mol K): 26.855
Atomization energy at 0 K (kcal/mol): -1888.7751071131
Atomization energy at 298.15 K (kcal/mol): -1901.8134891151
Atomization enthalpy at 298.15 K (kcal/mol): -1912.482397133
Atomization free energy at 298.15 K (kcal/mol): -1758.403837273