Molecule SMILES: CCCN1C2COCC12
Rotational constants A, B, C (GHz): 3.1579, 1.00942, 0.9676
Dipole moment mu (Debye): 0.6755
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3047
Electronic spatial extent r2 (Bohr^2): 1378.4444
Zero-point vibrational energy (Hartree): 0.195065
Internal energy at 0 K (Hartree): -404.323252
Internal energy at 298.15 K (Hartree): -404.314266
Enthalpy at 298.15 K (Hartree): -404.313322
Free energy at 298.15 K (Hartree): -404.357535
Heat capacity at 298.15 K (cal/mol K): 33.607
Atomization energy at 0 K (kcal/mol): -2035.5507172311
Atomization energy at 298.15 K (kcal/mol): -2049.464474288
Atomization enthalpy at 298.15 K (kcal/mol): -2061.9123703211
Atomization free energy at 298.15 K (kcal/mol): -1887.444160524