Molecule SMILES: OCCC12NC1C1CC21
Rotational constants A, B, C (GHz): 3.84857, 0.96504, 0.88602
Dipole moment mu (Debye): 2.4156
Isotropic polarizability alpha (Bohr^3): 78.52
HOMO energy (Hartree): -0.2038
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.2771
Electronic spatial extent r2 (Bohr^2): 1363.971
Zero-point vibrational energy (Hartree): 0.170643
Internal energy at 0 K (Hartree): -403.05303
Internal energy at 298.15 K (Hartree): -403.044385
Enthalpy at 298.15 K (Hartree): -403.043441
Free energy at 298.15 K (Hartree): -403.086784
Heat capacity at 298.15 K (cal/mol K): 33.255
Atomization energy at 0 K (kcal/mol): -1866.326600147
Atomization energy at 298.15 K (kcal/mol): -1878.677232285
Atomization enthalpy at 298.15 K (kcal/mol): -1889.939136308
Atomization free energy at 298.15 K (kcal/mol): -1731.259052951