Molecule SMILES: OCC12CN3CC3C1N2
Rotational constants A, B, C (GHz): 3.88282, 1.21528, 1.10282
Dipole moment mu (Debye): 1.7444
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2214
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2795
Electronic spatial extent r2 (Bohr^2): 1138.2095
Zero-point vibrational energy (Hartree): 0.161406
Internal energy at 0 K (Hartree): -419.147084
Internal energy at 298.15 K (Hartree): -419.139293
Enthalpy at 298.15 K (Hartree): -419.138349
Free energy at 298.15 K (Hartree): -419.179585
Heat capacity at 298.15 K (cal/mol K): 30.744
Atomization energy at 0 K (kcal/mol): -1776.742160289
Atomization energy at 298.15 K (kcal/mol): -1788.7395048601
Atomization enthalpy at 298.15 K (kcal/mol): -1799.408412878
Atomization free energy at 298.15 K (kcal/mol): -1647.265718283