Molecule SMILES: COC1(C)COC2CC12
Rotational constants A, B, C (GHz): 2.80449, 1.34734, 1.26566
Dipole moment mu (Debye): 1.156
Isotropic polarizability alpha (Bohr^3): 77.38
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3149
Electronic spatial extent r2 (Bohr^2): 1129.7908
Zero-point vibrational energy (Hartree): 0.181761
Internal energy at 0 K (Hartree): -424.200476
Internal energy at 298.15 K (Hartree): -424.191561
Enthalpy at 298.15 K (Hartree): -424.190617
Free energy at 298.15 K (Hartree): -424.233721
Heat capacity at 298.15 K (cal/mol K): 34.43
Atomization energy at 0 K (kcal/mol): -1970.778610742
Atomization energy at 298.15 K (kcal/mol): -1983.8483681941
Atomization enthalpy at 298.15 K (kcal/mol): -1995.703268222
Atomization free energy at 298.15 K (kcal/mol): -1828.758263826