Molecule SMILES: C1C2CCC3CCOC123
Rotational constants A, B, C (GHz): 2.66913, 1.7954, 1.31252
Dipole moment mu (Debye): 1.3612
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3095
Electronic spatial extent r2 (Bohr^2): 1036.8134
Zero-point vibrational energy (Hartree): 0.18591
Internal energy at 0 K (Hartree): -387.097314
Internal energy at 298.15 K (Hartree): -387.090037
Enthalpy at 298.15 K (Hartree): -387.089092
Free energy at 298.15 K (Hartree): -387.128797
Heat capacity at 298.15 K (cal/mol K): 30.176
Atomization energy at 0 K (kcal/mol): -2042.719380047
Atomization energy at 298.15 K (kcal/mol): -2056.8176247501
Atomization enthalpy at 298.15 K (kcal/mol): -2068.671897269
Atomization free energy at 298.15 K (kcal/mol): -1899.8493859451