Molecule SMILES: CC1(C)OCCCC1O
Rotational constants A, B, C (GHz): 2.11594, 1.63938, 1.3377
Dipole moment mu (Debye): 1.7693
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3175
Electronic spatial extent r2 (Bohr^2): 1122.1233
Zero-point vibrational energy (Hartree): 0.206191
Internal energy at 0 K (Hartree): -425.444546
Internal energy at 298.15 K (Hartree): -425.435269
Enthalpy at 298.15 K (Hartree): -425.434325
Free energy at 298.15 K (Hartree): -425.477585
Heat capacity at 298.15 K (cal/mol K): 37.167
Atomization energy at 0 K (kcal/mol): -2123.5921124581
Atomization energy at 298.15 K (kcal/mol): -2138.21181714
Atomization enthalpy at 298.15 K (kcal/mol): -2151.252709178
Atomization free energy at 298.15 K (kcal/mol): -1968.071536916