Molecule SMILES: CC1(O)CCCC1CO
Rotational constants A, B, C (GHz): 2.12322, 1.33634, 1.02977
Dipole moment mu (Debye): 2.0166
Isotropic polarizability alpha (Bohr^3): 80.38
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0663
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1282.2737
Zero-point vibrational energy (Hartree): 0.205346
Internal energy at 0 K (Hartree): -425.438832
Internal energy at 298.15 K (Hartree): -425.428726
Enthalpy at 298.15 K (Hartree): -425.427782
Free energy at 298.15 K (Hartree): -425.47365
Heat capacity at 298.15 K (cal/mol K): 38.299
Atomization energy at 0 K (kcal/mol): -2120.0065260321
Atomization energy at 298.15 K (kcal/mol): -2134.106025753
Atomization enthalpy at 298.15 K (kcal/mol): -2147.146917791
Atomization free energy at 298.15 K (kcal/mol): -1965.6022890011