Molecule SMILES: OCC12NC1CC21CN1
Rotational constants A, B, C (GHz): 2.04456, 1.84868, 1.24303
Dipole moment mu (Debye): 2.4337
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1068.441
Zero-point vibrational energy (Hartree): 0.160196
Internal energy at 0 K (Hartree): -419.121846
Internal energy at 298.15 K (Hartree): -419.113587
Enthalpy at 298.15 K (Hartree): -419.112642
Free energy at 298.15 K (Hartree): -419.154453
Heat capacity at 298.15 K (cal/mol K): 32.292
Atomization energy at 0 K (kcal/mol): -1760.905088147
Atomization energy at 298.15 K (kcal/mol): -1772.6087585061
Atomization enthalpy at 298.15 K (kcal/mol): -1783.277039015
Atomization free energy at 298.15 K (kcal/mol): -1631.495162095