Molecule SMILES: CC1CCCCOC1
Rotational constants A, B, C (GHz): 2.93686, 1.77019, 1.21709
Dipole moment mu (Debye): 1.233
Isotropic polarizability alpha (Bohr^3): 77.86
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.323
Electronic spatial extent r2 (Bohr^2): 1066.0702
Zero-point vibrational energy (Hartree): 0.202261
Internal energy at 0 K (Hartree): -350.215076
Internal energy at 298.15 K (Hartree): -350.206749
Enthalpy at 298.15 K (Hartree): -350.205805
Free energy at 298.15 K (Hartree): -350.247743
Heat capacity at 298.15 K (cal/mol K): 31.987
Atomization energy at 0 K (kcal/mol): -2020.1215259391
Atomization energy at 298.15 K (kcal/mol): -2034.4488114271
Atomization enthalpy at 298.15 K (kcal/mol): -2046.897334969
Atomization free energy at 298.15 K (kcal/mol): -1873.7506591261