Molecule SMILES: OC1C2C3COC3C12O
Rotational constants A, B, C (GHz): 2.48406, 1.75625, 1.43748
Dipole moment mu (Debye): 2.4397
Isotropic polarizability alpha (Bohr^3): 67.58
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.2886
Electronic spatial extent r2 (Bohr^2): 959.9795
Zero-point vibrational energy (Hartree): 0.13516
Internal energy at 0 K (Hartree): -458.875395
Internal energy at 298.15 K (Hartree): -458.867552
Enthalpy at 298.15 K (Hartree): -458.866608
Free energy at 298.15 K (Hartree): -458.907269
Heat capacity at 298.15 K (cal/mol K): 30.824
Atomization energy at 0 K (kcal/mol): -1630.7967445781
Atomization energy at 298.15 K (kcal/mol): -1640.9843531931
Atomization enthalpy at 298.15 K (kcal/mol): -1650.467269201
Atomization free energy at 298.15 K (kcal/mol): -1514.401982695