Molecule SMILES: CC1CCCCC2OC12
Rotational constants A, B, C (GHz): 2.3395, 1.55352, 1.07978
Dipole moment mu (Debye): 1.6635
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0794
HOMO-LUMO gap (Hartree): 0.3346
Electronic spatial extent r2 (Bohr^2): 1215.7601
Zero-point vibrational energy (Hartree): 0.20795
Internal energy at 0 K (Hartree): -388.296851
Internal energy at 298.15 K (Hartree): -388.288251
Enthalpy at 298.15 K (Hartree): -388.287307
Free energy at 298.15 K (Hartree): -388.329845
Heat capacity at 298.15 K (cal/mol K): 34.123
Atomization energy at 0 K (kcal/mol): -2167.5880234661
Atomization energy at 298.15 K (kcal/mol): -2182.6331792501
Atomization enthalpy at 298.15 K (kcal/mol): -2195.674071288
Atomization free energy at 298.15 K (kcal/mol): -2012.2952336911