Molecule SMILES: CC1CCCC1OC=O
Rotational constants A, B, C (GHz): 2.54395, 1.15292, 0.91715
Dipole moment mu (Debye): 4.0298
Isotropic polarizability alpha (Bohr^3): 79.75
HOMO energy (Hartree): -0.2743
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2864
Electronic spatial extent r2 (Bohr^2): 1342.8138
Zero-point vibrational energy (Hartree): 0.18252
Internal energy at 0 K (Hartree): -424.273654
Internal energy at 298.15 K (Hartree): -424.264235
Enthalpy at 298.15 K (Hartree): -424.263291
Free energy at 298.15 K (Hartree): -424.309374
Heat capacity at 298.15 K (cal/mol K): 33.946
Atomization energy at 0 K (kcal/mol): -2016.6984643441
Atomization energy at 298.15 K (kcal/mol): -2029.4519572601
Atomization enthalpy at 298.15 K (kcal/mol): -2041.306857288
Atomization free energy at 298.15 K (kcal/mol): -1876.2312022031