Molecule SMILES: C1OC23CC4C5C2C5C134
Rotational constants A, B, C (GHz): 3.24666, 2.15949, 1.90276
Dipole moment mu (Debye): 1.7339
Isotropic polarizability alpha (Bohr^3): 73.48
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0547
HOMO-LUMO gap (Hartree): 0.2804
Electronic spatial extent r2 (Bohr^2): 796.3195
Zero-point vibrational energy (Hartree): 0.138063
Internal energy at 0 K (Hartree): -384.551711
Internal energy at 298.15 K (Hartree): -384.545929
Enthalpy at 298.15 K (Hartree): -384.544985
Free energy at 298.15 K (Hartree): -384.581354
Heat capacity at 298.15 K (cal/mol K): 25.479
Atomization energy at 0 K (kcal/mol): -1701.0338269481
Atomization energy at 298.15 K (kcal/mol): -1712.5159866301
Atomization enthalpy at 298.15 K (kcal/mol): -1721.998902638
Atomization free energy at 298.15 K (kcal/mol): -1583.75113983