Molecule SMILES: CCC1(O)CCCOC1
Rotational constants A, B, C (GHz): 2.9928, 1.18835, 1.05887
Dipole moment mu (Debye): 1.6979
Isotropic polarizability alpha (Bohr^3): 81.17
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0757
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 1271.031
Zero-point vibrational energy (Hartree): 0.206661
Internal energy at 0 K (Hartree): -425.444386
Internal energy at 298.15 K (Hartree): -425.435161
Enthalpy at 298.15 K (Hartree): -425.434216
Free energy at 298.15 K (Hartree): -425.477832
Heat capacity at 298.15 K (cal/mol K): 36.368
Atomization energy at 0 K (kcal/mol): -2123.4917110181
Atomization energy at 298.15 K (kcal/mol): -2138.144046168
Atomization enthalpy at 298.15 K (kcal/mol): -2151.184310697
Atomization free energy at 298.15 K (kcal/mol): -1968.226531639