Molecule SMILES: C1CC1CCCOC=O
Rotational constants A, B, C (GHz): 5.53563, 0.5027, 0.48072
Dipole moment mu (Debye): 4.2238
Isotropic polarizability alpha (Bohr^3): 81.27
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): 0.0102
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 2244.2148
Zero-point vibrational energy (Hartree): 0.181223
Internal energy at 0 K (Hartree): -424.237604
Internal energy at 298.15 K (Hartree): -424.22759
Enthalpy at 298.15 K (Hartree): -424.226646
Free energy at 298.15 K (Hartree): -424.274651
Heat capacity at 298.15 K (cal/mol K): 34.977
Atomization energy at 0 K (kcal/mol): -1994.076764894
Atomization energy at 298.15 K (kcal/mol): -2006.4568899551
Atomization enthalpy at 298.15 K (kcal/mol): -2018.311789983
Atomization free energy at 298.15 K (kcal/mol): -1854.442207196