Molecule SMILES: OC1CCCC1C1CO1
Rotational constants A, B, C (GHz): 2.54432, 1.42483, 1.07424
Dipole moment mu (Debye): 2.3069
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): 0.0783
HOMO-LUMO gap (Hartree): 0.3326
Electronic spatial extent r2 (Bohr^2): 1184.6232
Zero-point vibrational energy (Hartree): 0.184019
Internal energy at 0 K (Hartree): -424.214458
Internal energy at 298.15 K (Hartree): -424.205921
Enthalpy at 298.15 K (Hartree): -424.204977
Free energy at 298.15 K (Hartree): -424.248284
Heat capacity at 298.15 K (cal/mol K): 32.959
Atomization energy at 0 K (kcal/mol): -1979.55244158
Atomization energy at 298.15 K (kcal/mol): -1992.859397434
Atomization enthalpy at 298.15 K (kcal/mol): -2004.714297462
Atomization free energy at 298.15 K (kcal/mol): -1837.8966773931