Molecule SMILES: OC12C3NC3C1OC2=O
Rotational constants A, B, C (GHz): 2.56139, 1.87371, 1.53832
Dipole moment mu (Debye): 6.6465
Isotropic polarizability alpha (Bohr^3): 60.64
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): -0.0011
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 882.19
Zero-point vibrational energy (Hartree): 0.100503
Internal energy at 0 K (Hartree): -473.765658
Internal energy at 298.15 K (Hartree): -473.758578
Enthalpy at 298.15 K (Hartree): -473.757634
Free energy at 298.15 K (Hartree): -473.796992
Heat capacity at 298.15 K (cal/mol K): 27.475
Atomization energy at 0 K (kcal/mol): -1413.674238015
Atomization energy at 298.15 K (kcal/mol): -1421.6743502561
Atomization enthalpy at 298.15 K (kcal/mol): -1429.378278249
Atomization free energy at 298.15 K (kcal/mol): -1316.688957011