Molecule SMILES: OCC12CN1C(=N)C2O
Rotational constants A, B, C (GHz): 2.89717, 1.29596, 1.06192
Dipole moment mu (Debye): 3.5193
Isotropic polarizability alpha (Bohr^3): 70.43
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2479
Electronic spatial extent r2 (Bohr^2): 1144.7779
Zero-point vibrational energy (Hartree): 0.13516
Internal energy at 0 K (Hartree): -455.084337
Internal energy at 298.15 K (Hartree): -455.075504
Enthalpy at 298.15 K (Hartree): -455.07456
Free energy at 298.15 K (Hartree): -455.118124
Heat capacity at 298.15 K (cal/mol K): 32.551
Atomization energy at 0 K (kcal/mol): -1601.0346202171
Atomization energy at 298.15 K (kcal/mol): -1610.600367413
Atomization enthalpy at 298.15 K (kcal/mol): -1620.083283421
Atomization free energy at 298.15 K (kcal/mol): -1485.480092885