Molecule SMILES: CC1(CO)CCCO1
Rotational constants A, B, C (GHz): 3.09132, 1.65796, 1.53545
Dipole moment mu (Debye): 2.7184
Isotropic polarizability alpha (Bohr^3): 70.27
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0753
HOMO-LUMO gap (Hartree): 0.3193
Electronic spatial extent r2 (Bohr^2): 958.716
Zero-point vibrational energy (Hartree): 0.177503
Internal energy at 0 K (Hartree): -386.153317
Internal energy at 298.15 K (Hartree): -386.144975
Enthalpy at 298.15 K (Hartree): -386.144031
Free energy at 298.15 K (Hartree): -386.185982
Heat capacity at 298.15 K (cal/mol K): 31.769
Atomization energy at 0 K (kcal/mol): -1845.0339647591
Atomization energy at 298.15 K (kcal/mol): -1857.574104615
Atomization enthalpy at 298.15 K (kcal/mol): -1868.836636147
Atomization free energy at 298.15 K (kcal/mol): -1711.776781028