Molecule SMILES: C1CC2CCC1CCO2
Rotational constants A, B, C (GHz): 2.02144, 1.91509, 1.6702
Dipole moment mu (Debye): 1.3756
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): 0.0669
HOMO-LUMO gap (Hartree): 0.304
Electronic spatial extent r2 (Bohr^2): 1014.9025
Zero-point vibrational energy (Hartree): 0.211015
Internal energy at 0 K (Hartree): -388.312992
Internal energy at 298.15 K (Hartree): -388.305399
Enthalpy at 298.15 K (Hartree): -388.304455
Free energy at 298.15 K (Hartree): -388.344804
Heat capacity at 298.15 K (cal/mol K): 31.481
Atomization energy at 0 K (kcal/mol): -2177.7166462351
Atomization energy at 298.15 K (kcal/mol): -2193.3937035821
Atomization enthalpy at 298.15 K (kcal/mol): -2206.43459562
Atomization free energy at 298.15 K (kcal/mol): -2021.6821408221