Molecule SMILES: C1OCC2C3NC3C2O1
Rotational constants A, B, C (GHz): 2.97448, 1.74588, 1.44507
Dipole moment mu (Debye): 3.0598
Isotropic polarizability alpha (Bohr^3): 70.58
HOMO energy (Hartree): -0.226
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 945.6219
Zero-point vibrational energy (Hartree): 0.150514
Internal energy at 0 K (Hartree): -439.023378
Internal energy at 298.15 K (Hartree): -439.016462
Enthalpy at 298.15 K (Hartree): -439.015518
Free energy at 298.15 K (Hartree): -439.054803
Heat capacity at 298.15 K (cal/mol K): 27.573
Atomization energy at 0 K (kcal/mol): -1711.38647043
Atomization energy at 298.15 K (kcal/mol): -1723.044332632
Atomization enthalpy at 298.15 K (kcal/mol): -1733.120244645
Atomization free energy at 298.15 K (kcal/mol): -1587.9723928731