Molecule SMILES: CCC1(O)CCC1OC
Rotational constants A, B, C (GHz): 2.45989, 1.10747, 1.00504
Dipole moment mu (Debye): 1.2058
Isotropic polarizability alpha (Bohr^3): 82.47
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0708
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1373.3618
Zero-point vibrational energy (Hartree): 0.203274
Internal energy at 0 K (Hartree): -425.411195
Internal energy at 298.15 K (Hartree): -425.400632
Enthalpy at 298.15 K (Hartree): -425.399688
Free energy at 298.15 K (Hartree): -425.44662
Heat capacity at 298.15 K (cal/mol K): 38.951
Atomization energy at 0 K (kcal/mol): -2102.6640597991
Atomization energy at 298.15 K (kcal/mol): -2116.476787907
Atomization enthalpy at 298.15 K (kcal/mol): -2129.517679945
Atomization free energy at 298.15 K (kcal/mol): -1948.640720731