Molecule SMILES: CCC1(CCO1)C1CO1
Rotational constants A, B, C (GHz): 2.24482, 1.45366, 1.12742
Dipole moment mu (Debye): 0.7804
Isotropic polarizability alpha (Bohr^3): 77.84
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0665
HOMO-LUMO gap (Hartree): 0.3125
Electronic spatial extent r2 (Bohr^2): 1191.2698
Zero-point vibrational energy (Hartree): 0.181424
Internal energy at 0 K (Hartree): -424.18512
Internal energy at 298.15 K (Hartree): -424.175793
Enthalpy at 298.15 K (Hartree): -424.174849
Free energy at 298.15 K (Hartree): -424.219942
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1961.1425825381
Atomization energy at 298.15 K (kcal/mol): -1973.9538062821
Atomization enthalpy at 298.15 K (kcal/mol): -1985.80870631
Atomization free energy at 298.15 K (kcal/mol): -1820.1118173151