Molecule SMILES: CCC1COCCC1O
Rotational constants A, B, C (GHz): 2.52036, 1.23929, 0.96488
Dipole moment mu (Debye): 1.9615
Isotropic polarizability alpha (Bohr^3): 81.57
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1328.488
Zero-point vibrational energy (Hartree): 0.206647
Internal energy at 0 K (Hartree): -425.438309
Internal energy at 298.15 K (Hartree): -425.428824
Enthalpy at 298.15 K (Hartree): -425.42788
Free energy at 298.15 K (Hartree): -425.472437
Heat capacity at 298.15 K (cal/mol K): 36.276
Atomization energy at 0 K (kcal/mol): -2119.6783388251
Atomization energy at 298.15 K (kcal/mol): -2134.1675216351
Atomization enthalpy at 298.15 K (kcal/mol): -2147.2084136731
Atomization free energy at 298.15 K (kcal/mol): -1964.841120584