Molecule SMILES: COC1OCC2NC12
Rotational constants A, B, C (GHz): 4.37193, 1.68835, 1.38636
Dipole moment mu (Debye): 2.5829
Isotropic polarizability alpha (Bohr^3): 64.86
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 920.5365
Zero-point vibrational energy (Hartree): 0.143036
Internal energy at 0 K (Hartree): -400.961652
Internal energy at 298.15 K (Hartree): -400.954233
Enthalpy at 298.15 K (Hartree): -400.953289
Free energy at 298.15 K (Hartree): -400.993649
Heat capacity at 298.15 K (cal/mol K): 27.251
Atomization energy at 0 K (kcal/mol): -1576.5009008441
Atomization energy at 298.15 K (kcal/mol): -1586.953945766
Atomization enthalpy at 298.15 K (kcal/mol): -1596.437489283
Atomization free energy at 298.15 K (kcal/mol): -1462.57287684