Molecule SMILES: CCCCOC1CC1
Rotational constants A, B, C (GHz): 8.30187, 0.66821, 0.65381
Dipole moment mu (Debye): 0.9898
Isotropic polarizability alpha (Bohr^3): 80.16
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): 0.0913
HOMO-LUMO gap (Hartree): 0.333
Electronic spatial extent r2 (Bohr^2): 1805.219
Zero-point vibrational energy (Hartree): 0.198654
Internal energy at 0 K (Hartree): -350.187981
Internal energy at 298.15 K (Hartree): -350.178249
Enthalpy at 298.15 K (Hartree): -350.177305
Free energy at 298.15 K (Hartree): -350.223666
Heat capacity at 298.15 K (cal/mol K): 34.496
Atomization energy at 0 K (kcal/mol): -2003.119169584
Atomization energy at 298.15 K (kcal/mol): -2016.5648049271
Atomization enthalpy at 298.15 K (kcal/mol): -2029.013328469
Atomization free energy at 298.15 K (kcal/mol): -1858.642124933