Molecule SMILES: O=C1NC2C3CC2C1O3
Rotational constants A, B, C (GHz): 3.90072, 1.64068, 1.50262
Dipole moment mu (Debye): 4.5002
Isotropic polarizability alpha (Bohr^3): 67.83
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 887.072
Zero-point vibrational energy (Hartree): 0.127926
Internal energy at 0 K (Hartree): -437.897713
Internal energy at 298.15 K (Hartree): -437.891659
Enthalpy at 298.15 K (Hartree): -437.890715
Free energy at 298.15 K (Hartree): -437.927909
Heat capacity at 298.15 K (cal/mol K): 25.531
Atomization energy at 0 K (kcal/mol): -1632.8731718591
Atomization energy at 298.15 K (kcal/mol): -1643.294841331
Atomization enthalpy at 298.15 K (kcal/mol): -1652.184761334
Atomization free energy at 298.15 K (kcal/mol): -1522.058847513