Molecule SMILES: COC1CC11CCC1O
Rotational constants A, B, C (GHz): 2.32859, 1.19434, 1.17743
Dipole moment mu (Debye): 1.3998
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0626
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1231.5865
Zero-point vibrational energy (Hartree): 0.180947
Internal energy at 0 K (Hartree): -424.183121
Internal energy at 298.15 K (Hartree): -424.173618
Enthalpy at 298.15 K (Hartree): -424.172674
Free energy at 298.15 K (Hartree): -424.217519
Heat capacity at 298.15 K (cal/mol K): 35.534
Atomization energy at 0 K (kcal/mol): -1959.8881920471
Atomization energy at 298.15 K (kcal/mol): -1972.588974207
Atomization enthalpy at 298.15 K (kcal/mol): -1984.443874235
Atomization free energy at 298.15 K (kcal/mol): -1818.591363008