Molecule SMILES: C1CC2CCCCC1O2
Rotational constants A, B, C (GHz): 2.22581, 1.86917, 1.4002
Dipole moment mu (Debye): 1.3187
Isotropic polarizability alpha (Bohr^3): 83.27
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1059.8081
Zero-point vibrational energy (Hartree): 0.210757
Internal energy at 0 K (Hartree): -388.320009
Internal energy at 298.15 K (Hartree): -388.312368
Enthalpy at 298.15 K (Hartree): -388.311423
Free energy at 298.15 K (Hartree): -388.351829
Heat capacity at 298.15 K (cal/mol K): 31.573
Atomization energy at 0 K (kcal/mol): -2182.1198768881
Atomization energy at 298.15 K (kcal/mol): -2197.7668138031
Atomization enthalpy at 298.15 K (kcal/mol): -2210.807078332
Atomization free energy at 298.15 K (kcal/mol): -2026.0903915471