Molecule SMILES: COC1CCCC1CO
Rotational constants A, B, C (GHz): 2.08504, 1.28391, 0.88238
Dipole moment mu (Debye): 1.4152
Isotropic polarizability alpha (Bohr^3): 82.07
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.081
HOMO-LUMO gap (Hartree): 0.328
Electronic spatial extent r2 (Bohr^2): 1396.7404
Zero-point vibrational energy (Hartree): 0.205734
Internal energy at 0 K (Hartree): -425.426325
Internal energy at 298.15 K (Hartree): -425.416214
Enthalpy at 298.15 K (Hartree): -425.41527
Free energy at 298.15 K (Hartree): -425.462301
Heat capacity at 298.15 K (cal/mol K): 36.7
Atomization energy at 0 K (kcal/mol): -2112.1582709691
Atomization energy at 298.15 K (kcal/mol): -2126.2546331451
Atomization enthalpy at 298.15 K (kcal/mol): -2139.295525183
Atomization free energy at 298.15 K (kcal/mol): -1958.4806893601