Molecule SMILES: OC1COC23CC12CC3
Rotational constants A, B, C (GHz): 2.7723, 1.66974, 1.35519
Dipole moment mu (Debye): 1.4361
Isotropic polarizability alpha (Bohr^3): 74.03
HOMO energy (Hartree): -0.2175
LUMO energy (Hartree): 0.0574
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1006.0056
Zero-point vibrational energy (Hartree): 0.160112
Internal energy at 0 K (Hartree): -422.974255
Internal energy at 298.15 K (Hartree): -422.966555
Enthalpy at 298.15 K (Hartree): -422.96561
Free energy at 298.15 K (Hartree): -423.006075
Heat capacity at 298.15 K (cal/mol K): 30.994
Atomization energy at 0 K (kcal/mol): -1829.1655171671
Atomization energy at 298.15 K (kcal/mol): -1841.2205925661
Atomization enthalpy at 298.15 K (kcal/mol): -1851.8888730751
Atomization free energy at 298.15 K (kcal/mol): -1699.621931698