Molecule SMILES: CCC1(O)CCCC1=O
Rotational constants A, B, C (GHz): 2.15731, 1.47496, 1.29367
Dipole moment mu (Debye): 2.567
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1142.6123
Zero-point vibrational energy (Hartree): 0.181826
Internal energy at 0 K (Hartree): -424.268979
Internal energy at 298.15 K (Hartree): -424.25961
Enthalpy at 298.15 K (Hartree): -424.258666
Free energy at 298.15 K (Hartree): -424.302957
Heat capacity at 298.15 K (cal/mol K): 35.66
Atomization energy at 0 K (kcal/mol): -2013.7648597691
Atomization energy at 298.15 K (kcal/mol): -2026.549728135
Atomization enthalpy at 298.15 K (kcal/mol): -2038.404628163
Atomization free energy at 298.15 K (kcal/mol): -1872.20447695