Molecule SMILES: COC1CCCOC1=O
Rotational constants A, B, C (GHz): 2.7874, 1.36171, 0.97111
Dipole moment mu (Debye): 3.8381
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0039
HOMO-LUMO gap (Hartree): 0.2483
Electronic spatial extent r2 (Bohr^2): 1224.0038
Zero-point vibrational energy (Hartree): 0.159558
Internal energy at 0 K (Hartree): -460.19325
Internal energy at 298.15 K (Hartree): -460.184472
Enthalpy at 298.15 K (Hartree): -460.183528
Free energy at 298.15 K (Hartree): -460.227167
Heat capacity at 298.15 K (cal/mol K): 32.11
Atomization energy at 0 K (kcal/mol): -1829.9109978591
Atomization energy at 298.15 K (kcal/mol): -1841.2889910471
Atomization enthalpy at 298.15 K (kcal/mol): -1851.9578990651
Atomization free energy at 298.15 K (kcal/mol): -1701.4272750911