Molecule SMILES: CCOC12CC1CCC2
Rotational constants A, B, C (GHz): 3.89966, 0.96122, 0.88388
Dipole moment mu (Debye): 0.8995
Isotropic polarizability alpha (Bohr^3): 86.12
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0902
HOMO-LUMO gap (Hartree): 0.3311
Electronic spatial extent r2 (Bohr^2): 1448.0769
Zero-point vibrational energy (Hartree): 0.206376
Internal energy at 0 K (Hartree): -388.292023
Internal energy at 298.15 K (Hartree): -388.282892
Enthalpy at 298.15 K (Hartree): -388.281947
Free energy at 298.15 K (Hartree): -388.326083
Heat capacity at 298.15 K (cal/mol K): 35.192
Atomization energy at 0 K (kcal/mol): -2164.558410014
Atomization energy at 298.15 K (kcal/mol): -2179.270358519
Atomization enthalpy at 298.15 K (kcal/mol): -2192.310623048
Atomization free energy at 298.15 K (kcal/mol): -2009.934544833