Molecule SMILES: COC(C1CC1)C1CO1
Rotational constants A, B, C (GHz): 1.97603, 1.42611, 0.90151
Dipole moment mu (Debye): 1.5346
Isotropic polarizability alpha (Bohr^3): 79.03
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3306
Electronic spatial extent r2 (Bohr^2): 1339.0582
Zero-point vibrational energy (Hartree): 0.180523
Internal energy at 0 K (Hartree): -424.17201
Internal energy at 298.15 K (Hartree): -424.162251
Enthalpy at 298.15 K (Hartree): -424.161307
Free energy at 298.15 K (Hartree): -424.207492
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -1952.9159395481
Atomization energy at 298.15 K (kcal/mol): -1965.4560794041
Atomization enthalpy at 298.15 K (kcal/mol): -1977.310979432
Atomization free energy at 298.15 K (kcal/mol): -1812.2993302651