Molecule SMILES: OCC12CN(C1)C21CC1
Rotational constants A, B, C (GHz): 2.88134, 1.32201, 1.14857
Dipole moment mu (Debye): 2.8978
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2929
Electronic spatial extent r2 (Bohr^2): 1153.5408
Zero-point vibrational energy (Hartree): 0.170737
Internal energy at 0 K (Hartree): -403.040548
Internal energy at 298.15 K (Hartree): -403.032069
Enthalpy at 298.15 K (Hartree): -403.031125
Free energy at 298.15 K (Hartree): -403.073652
Heat capacity at 298.15 K (cal/mol K): 32.949
Atomization energy at 0 K (kcal/mol): -1858.494032809
Atomization energy at 298.15 K (kcal/mol): -1870.948831441
Atomization enthalpy at 298.15 K (kcal/mol): -1882.210735464
Atomization free energy at 298.15 K (kcal/mol): -1723.018604763