Molecule SMILES: CC(=O)C1CCCC1O
Rotational constants A, B, C (GHz): 2.31667, 1.43913, 1.0698
Dipole moment mu (Debye): 3.281
Isotropic polarizability alpha (Bohr^3): 78.09
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1213.1983
Zero-point vibrational energy (Hartree): 0.182818
Internal energy at 0 K (Hartree): -424.264896
Internal energy at 298.15 K (Hartree): -424.255652
Enthalpy at 298.15 K (Hartree): -424.254708
Free energy at 298.15 K (Hartree): -424.299693
Heat capacity at 298.15 K (cal/mol K): 34.574
Atomization energy at 0 K (kcal/mol): -2011.2027405221
Atomization energy at 298.15 K (kcal/mol): -2024.0660475131
Atomization enthalpy at 298.15 K (kcal/mol): -2035.920947541
Atomization free energy at 298.15 K (kcal/mol): -1870.156287574