Molecule SMILES: CCC1CCC11COC1
Rotational constants A, B, C (GHz): 2.61171, 1.1568, 0.94447
Dipole moment mu (Debye): 1.959
Isotropic polarizability alpha (Bohr^3): 85.32
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0693
HOMO-LUMO gap (Hartree): 0.3098
Electronic spatial extent r2 (Bohr^2): 1363.7059
Zero-point vibrational energy (Hartree): 0.205753
Internal energy at 0 K (Hartree): -388.262524
Internal energy at 298.15 K (Hartree): -388.253142
Enthalpy at 298.15 K (Hartree): -388.252197
Free energy at 298.15 K (Hartree): -388.297369
Heat capacity at 298.15 K (cal/mol K): 34.999
Atomization energy at 0 K (kcal/mol): -2146.047522023
Atomization energy at 298.15 K (kcal/mol): -2160.6019657691
Atomization enthalpy at 298.15 K (kcal/mol): -2173.642230298
Atomization free energy at 298.15 K (kcal/mol): -1991.9162514071