Molecule SMILES: C1C2CCC3OCCC123
Rotational constants A, B, C (GHz): 2.68325, 1.76636, 1.30225
Dipole moment mu (Debye): 1.5121
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3265
Electronic spatial extent r2 (Bohr^2): 1040.7406
Zero-point vibrational energy (Hartree): 0.185869
Internal energy at 0 K (Hartree): -387.098451
Internal energy at 298.15 K (Hartree): -387.091047
Enthalpy at 298.15 K (Hartree): -387.090103
Free energy at 298.15 K (Hartree): -387.130315
Heat capacity at 298.15 K (cal/mol K): 30.178
Atomization energy at 0 K (kcal/mol): -2043.4328577801
Atomization energy at 298.15 K (kcal/mol): -2057.4514088401
Atomization enthalpy at 298.15 K (kcal/mol): -2069.306308868
Atomization free energy at 298.15 K (kcal/mol): -1900.8019446071