Molecule SMILES: CCCOCC1CC1C
Rotational constants A, B, C (GHz): 5.10723, 0.53775, 0.51396
Dipole moment mu (Debye): 0.8425
Isotropic polarizability alpha (Bohr^3): 91.65
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3363
Electronic spatial extent r2 (Bohr^2): 2284.4736
Zero-point vibrational energy (Hartree): 0.226977
Internal energy at 0 K (Hartree): -389.477675
Internal energy at 298.15 K (Hartree): -389.466456
Enthalpy at 298.15 K (Hartree): -389.465512
Free energy at 298.15 K (Hartree): -389.515511
Heat capacity at 298.15 K (cal/mol K): 39.797
Atomization energy at 0 K (kcal/mol): -2280.714090968
Atomization energy at 298.15 K (kcal/mol): -2295.892906169
Atomization enthalpy at 298.15 K (kcal/mol): -2310.119790217
Atomization free energy at 298.15 K (kcal/mol): -2115.088737999