Molecule SMILES: OC1CC11C2C3OC2C13
Rotational constants A, B, C (GHz): 4.34394, 1.20736, 1.10543
Dipole moment mu (Debye): 1.2212
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 1098.8009
Zero-point vibrational energy (Hartree): 0.13436
Internal energy at 0 K (Hartree): -421.691763
Internal energy at 298.15 K (Hartree): -421.684153
Enthalpy at 298.15 K (Hartree): -421.683208
Free energy at 298.15 K (Hartree): -421.724095
Heat capacity at 298.15 K (cal/mol K): 29.545
Atomization energy at 0 K (kcal/mol): -1652.2418646531
Atomization energy at 298.15 K (kcal/mol): -1662.5763103741
Atomization enthalpy at 298.15 K (kcal/mol): -1672.058598873
Atomization free energy at 298.15 K (kcal/mol): -1536.390525564