Molecule SMILES: OC1C2C3C1C(C=O)N23
Rotational constants A, B, C (GHz): 2.86341, 1.57839, 1.219
Dipole moment mu (Debye): 1.4199
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2125
Electronic spatial extent r2 (Bohr^2): 1006.8209
Zero-point vibrational energy (Hartree): 0.123537
Internal energy at 0 K (Hartree): -437.805971
Internal energy at 298.15 K (Hartree): -437.798386
Enthalpy at 298.15 K (Hartree): -437.797442
Free energy at 298.15 K (Hartree): -437.838327
Heat capacity at 298.15 K (cal/mol K): 28.692
Atomization energy at 0 K (kcal/mol): -1575.3042411811
Atomization energy at 298.15 K (kcal/mol): -1584.7651943741
Atomization enthalpy at 298.15 K (kcal/mol): -1593.655114377
Atomization free energy at 298.15 K (kcal/mol): -1465.845336275