Molecule SMILES: COC1C2OC3CC2C13
Rotational constants A, B, C (GHz): 4.25, 1.30267, 1.25587
Dipole moment mu (Debye): 1.736
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1072.4269
Zero-point vibrational energy (Hartree): 0.160464
Internal energy at 0 K (Hartree): -422.968076
Internal energy at 298.15 K (Hartree): -422.960704
Enthalpy at 298.15 K (Hartree): -422.95976
Free energy at 298.15 K (Hartree): -423.000254
Heat capacity at 298.15 K (cal/mol K): 28.951
Atomization energy at 0 K (kcal/mol): -1825.2881390561
Atomization energy at 298.15 K (kcal/mol): -1837.549037407
Atomization enthalpy at 298.15 K (kcal/mol): -1848.217945425
Atomization free energy at 298.15 K (kcal/mol): -1695.969201809