Molecule SMILES: CCCOc1cc[nH]n1
Rotational constants A, B, C (GHz): 6.27536, 0.72769, 0.66008
Dipole moment mu (Debye): 1.5438
Isotropic polarizability alpha (Bohr^3): 78.86
HOMO energy (Hartree): -0.2136
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1705.1422
Zero-point vibrational energy (Hartree): 0.160237
Internal energy at 0 K (Hartree): -419.228985
Internal energy at 298.15 K (Hartree): -419.219935
Enthalpy at 298.15 K (Hartree): -419.21899
Free energy at 298.15 K (Hartree): -419.263708
Heat capacity at 298.15 K (cal/mol K): 32.661
Atomization energy at 0 K (kcal/mol): -1828.1357748981
Atomization energy at 298.15 K (kcal/mol): -1839.343085638
Atomization enthalpy at 298.15 K (kcal/mol): -1850.011366147
Atomization free energy at 298.15 K (kcal/mol): -1700.05365789