Molecule SMILES: CC1CCOCCC1=O
Rotational constants A, B, C (GHz): 2.33064, 1.51893, 1.02619
Dipole moment mu (Debye): 1.9782
Isotropic polarizability alpha (Bohr^3): 78.59
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): -0.0111
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 1207.7933
Zero-point vibrational energy (Hartree): 0.183284
Internal energy at 0 K (Hartree): -424.252324
Internal energy at 298.15 K (Hartree): -424.243416
Enthalpy at 298.15 K (Hartree): -424.242472
Free energy at 298.15 K (Hartree): -424.28593
Heat capacity at 298.15 K (cal/mol K): 33.766
Atomization energy at 0 K (kcal/mol): -2003.3136973741
Atomization energy at 298.15 K (kcal/mol): -2016.3878473891
Atomization enthalpy at 298.15 K (kcal/mol): -2028.2427474171
Atomization free energy at 298.15 K (kcal/mol): -1861.519881207