Molecule SMILES: COC1CC2CCC2O1
Rotational constants A, B, C (GHz): 2.66943, 1.4505, 1.34096
Dipole moment mu (Debye): 0.477
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3324
Electronic spatial extent r2 (Bohr^2): 1095.5073
Zero-point vibrational energy (Hartree): 0.183887
Internal energy at 0 K (Hartree): -424.223971
Internal energy at 298.15 K (Hartree): -424.215624
Enthalpy at 298.15 K (Hartree): -424.214679
Free energy at 298.15 K (Hartree): -424.257163
Heat capacity at 298.15 K (cal/mol K): 31.986
Atomization energy at 0 K (kcal/mol): -1985.5219346971
Atomization energy at 298.15 K (kcal/mol): -1998.948117261
Atomization enthalpy at 298.15 K (kcal/mol): -2010.80238978
Atomization free energy at 298.15 K (kcal/mol): -1843.4683298041