Molecule SMILES: OCC1OC11CC2NC12
Rotational constants A, B, C (GHz): 4.50687, 0.94025, 0.93209
Dipole moment mu (Debye): 2.7993
Isotropic polarizability alpha (Bohr^3): 72.42
HOMO energy (Hartree): -0.2393
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3045
Electronic spatial extent r2 (Bohr^2): 1304.7898
Zero-point vibrational energy (Hartree): 0.147184
Internal energy at 0 K (Hartree): -439.003744
Internal energy at 298.15 K (Hartree): -438.995489
Enthalpy at 298.15 K (Hartree): -438.994544
Free energy at 298.15 K (Hartree): -439.037024
Heat capacity at 298.15 K (cal/mol K): 31.39
Atomization energy at 0 K (kcal/mol): -1699.0659587241
Atomization energy at 298.15 K (kcal/mol): -1709.883586375
Atomization enthalpy at 298.15 K (kcal/mol): -1719.958870879
Atomization free energy at 298.15 K (kcal/mol): -1576.815910362