Molecule SMILES: OCC12NC3C1NC23
Rotational constants A, B, C (GHz): 3.72471, 2.18823, 1.66065
Dipole moment mu (Debye): 2.9736
Isotropic polarizability alpha (Bohr^3): 64.37
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2852
Electronic spatial extent r2 (Bohr^2): 787.68
Zero-point vibrational energy (Hartree): 0.13202
Internal energy at 0 K (Hartree): -379.792509
Internal energy at 298.15 K (Hartree): -379.785881
Enthalpy at 298.15 K (Hartree): -379.784937
Free energy at 298.15 K (Hartree): -379.823487
Heat capacity at 298.15 K (cal/mol K): 25.841
Atomization energy at 0 K (kcal/mol): -1458.433827476
Atomization energy at 298.15 K (kcal/mol): -1468.494679273
Atomization enthalpy at 298.15 K (kcal/mol): -1477.385226785
Atomization free energy at 298.15 K (kcal/mol): -1350.49976944