Molecule SMILES: COC1CCCCO1
Rotational constants A, B, C (GHz): 4.16157, 1.46296, 1.16356
Dipole moment mu (Debye): 1.5066
Isotropic polarizability alpha (Bohr^3): 71.88
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3378
Electronic spatial extent r2 (Bohr^2): 1074.7376
Zero-point vibrational energy (Hartree): 0.178305
Internal energy at 0 K (Hartree): -386.150793
Internal energy at 298.15 K (Hartree): -386.142769
Enthalpy at 298.15 K (Hartree): -386.141825
Free energy at 298.15 K (Hartree): -386.183133
Heat capacity at 298.15 K (cal/mol K): 30.246
Atomization energy at 0 K (kcal/mol): -1843.4501320431
Atomization energy at 298.15 K (kcal/mol): -1856.189819761
Atomization enthalpy at 298.15 K (kcal/mol): -1867.452351293
Atomization free energy at 298.15 K (kcal/mol): -1709.9890078871