Molecule SMILES: C1C2OCOC3CC3C12
Rotational constants A, B, C (GHz): 2.49997, 2.00634, 1.42345
Dipole moment mu (Debye): 0.7101
Isotropic polarizability alpha (Bohr^3): 74.25
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 959.4295
Zero-point vibrational energy (Hartree): 0.161517
Internal energy at 0 K (Hartree): -422.98304
Internal energy at 298.15 K (Hartree): -422.975946
Enthalpy at 298.15 K (Hartree): -422.975002
Free energy at 298.15 K (Hartree): -423.014096
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1834.6781837321
Atomization energy at 298.15 K (kcal/mol): -1847.113529585
Atomization enthalpy at 298.15 K (kcal/mol): -1857.782437603
Atomization free energy at 298.15 K (kcal/mol): -1704.6551813871