Molecule SMILES: CCC1CC2CCC2O1
Rotational constants A, B, C (GHz): 2.68587, 1.29909, 1.19614
Dipole moment mu (Debye): 1.3955
Isotropic polarizability alpha (Bohr^3): 84.31
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3136
Electronic spatial extent r2 (Bohr^2): 1208.0446
Zero-point vibrational energy (Hartree): 0.207375
Internal energy at 0 K (Hartree): -388.296074
Internal energy at 298.15 K (Hartree): -388.287374
Enthalpy at 298.15 K (Hartree): -388.286429
Free energy at 298.15 K (Hartree): -388.32961
Heat capacity at 298.15 K (cal/mol K): 33.886
Atomization energy at 0 K (kcal/mol): -2167.100448973
Atomization energy at 298.15 K (kcal/mol): -2182.0828538571
Atomization enthalpy at 298.15 K (kcal/mol): -2195.123118386
Atomization free energy at 298.15 K (kcal/mol): -2012.1477690761