Molecule SMILES: CCC1(CO1)C1COC1
Rotational constants A, B, C (GHz): 2.43185, 1.36455, 1.01857
Dipole moment mu (Debye): 2.9474
Isotropic polarizability alpha (Bohr^3): 77.42
HOMO energy (Hartree): -0.2431
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3129
Electronic spatial extent r2 (Bohr^2): 1238.8718
Zero-point vibrational energy (Hartree): 0.181726
Internal energy at 0 K (Hartree): -424.182936
Internal energy at 298.15 K (Hartree): -424.173732
Enthalpy at 298.15 K (Hartree): -424.172788
Free energy at 298.15 K (Hartree): -424.217302
Heat capacity at 298.15 K (cal/mol K): 33.999
Atomization energy at 0 K (kcal/mol): -1959.7721028821
Atomization energy at 298.15 K (kcal/mol): -1972.660510233
Atomization enthalpy at 298.15 K (kcal/mol): -1984.5154102611
Atomization free energy at 298.15 K (kcal/mol): -1818.455193555