Molecule SMILES: OCC1C2C3C(O)C2C13
Rotational constants A, B, C (GHz): 4.61737, 0.96457, 0.91615
Dipole moment mu (Debye): 2.1103
Isotropic polarizability alpha (Bohr^3): 75.66
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 1305.3833
Zero-point vibrational energy (Hartree): 0.159087
Internal energy at 0 K (Hartree): -422.934594
Internal energy at 298.15 K (Hartree): -422.926402
Enthalpy at 298.15 K (Hartree): -422.925458
Free energy at 298.15 K (Hartree): -422.967474
Heat capacity at 298.15 K (cal/mol K): 31.717
Atomization energy at 0 K (kcal/mol): -1804.2778827181
Atomization energy at 298.15 K (kcal/mol): -1816.0242236891
Atomization enthalpy at 298.15 K (kcal/mol): -1826.693131707
Atomization free energy at 298.15 K (kcal/mol): -1675.399456789