Molecule SMILES: CCC1COC11CC1
Rotational constants A, B, C (GHz): 3.60898, 1.46956, 1.19563
Dipole moment mu (Debye): 1.768
Isotropic polarizability alpha (Bohr^3): 75.07
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1085.1401
Zero-point vibrational energy (Hartree): 0.176167
Internal energy at 0 K (Hartree): -348.974418
Internal energy at 298.15 K (Hartree): -348.965963
Enthalpy at 298.15 K (Hartree): -348.965019
Free energy at 298.15 K (Hartree): -349.007731
Heat capacity at 298.15 K (cal/mol K): 31.48
Atomization energy at 0 K (kcal/mol): -1869.4490849311
Atomization energy at 298.15 K (kcal/mol): -1881.918943779
Atomization enthalpy at 298.15 K (kcal/mol): -1893.181475311
Atomization free energy at 298.15 K (kcal/mol): -1736.854550704