Molecule SMILES: OCCC12CN1CC2O
Rotational constants A, B, C (GHz): 2.93095, 1.02093, 0.87513
Dipole moment mu (Debye): 2.6876
Isotropic polarizability alpha (Bohr^3): 75.33
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.0591
HOMO-LUMO gap (Hartree): 0.2919
Electronic spatial extent r2 (Bohr^2): 1375.0265
Zero-point vibrational energy (Hartree): 0.170033
Internal energy at 0 K (Hartree): -440.226927
Internal energy at 298.15 K (Hartree): -440.217462
Enthalpy at 298.15 K (Hartree): -440.216518
Free energy at 298.15 K (Hartree): -440.261673
Heat capacity at 298.15 K (cal/mol K): 34.853
Atomization energy at 0 K (kcal/mol): -1838.772679957
Atomization energy at 298.15 K (kcal/mol): -1850.6081272061
Atomization enthalpy at 298.15 K (kcal/mol): -1861.870031229
Atomization free energy at 298.15 K (kcal/mol): -1704.0715980171