Molecule SMILES: OCCC1CCC11CC1
Rotational constants A, B, C (GHz): 2.99322, 0.89591, 0.75841
Dipole moment mu (Debye): 1.4365
Isotropic polarizability alpha (Bohr^3): 86.48
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0798
HOMO-LUMO gap (Hartree): 0.3406
Electronic spatial extent r2 (Bohr^2): 1573.8417
Zero-point vibrational energy (Hartree): 0.205336
Internal energy at 0 K (Hartree): -388.261104
Internal energy at 298.15 K (Hartree): -388.251363
Enthalpy at 298.15 K (Hartree): -388.250419
Free energy at 298.15 K (Hartree): -388.296227
Heat capacity at 298.15 K (cal/mol K): 36.537
Atomization energy at 0 K (kcal/mol): -2145.156459243
Atomization energy at 298.15 K (kcal/mol): -2159.4856272581
Atomization enthalpy at 298.15 K (kcal/mol): -2172.526519296
Atomization free energy at 298.15 K (kcal/mol): -1991.199636129