Molecule SMILES: C1C2CCC3OCC2C13
Rotational constants A, B, C (GHz): 2.52132, 2.00632, 1.75459
Dipole moment mu (Debye): 1.5686
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.318
Electronic spatial extent r2 (Bohr^2): 917.7806
Zero-point vibrational energy (Hartree): 0.187798
Internal energy at 0 K (Hartree): -387.098146
Internal energy at 298.15 K (Hartree): -387.091638
Enthalpy at 298.15 K (Hartree): -387.090693
Free energy at 298.15 K (Hartree): -387.128628
Heat capacity at 298.15 K (cal/mol K): 28.235
Atomization energy at 0 K (kcal/mol): -2043.241467535
Atomization energy at 298.15 K (kcal/mol): -2057.8222666591
Atomization enthalpy at 298.15 K (kcal/mol): -2069.676539178
Atomization free energy at 298.15 K (kcal/mol): -1899.7433369241