Molecule SMILES: OC1C2C3C4N2C1C34O
Rotational constants A, B, C (GHz): 3.59221, 1.56042, 1.37097
Dipole moment mu (Debye): 1.9797
Isotropic polarizability alpha (Bohr^3): 66.45
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0577
HOMO-LUMO gap (Hartree): 0.2833
Electronic spatial extent r2 (Bohr^2): 937.5584
Zero-point vibrational energy (Hartree): 0.125103
Internal energy at 0 K (Hartree): -437.774381
Internal energy at 298.15 K (Hartree): -437.767611
Enthalpy at 298.15 K (Hartree): -437.766667
Free energy at 298.15 K (Hartree): -437.805166
Heat capacity at 298.15 K (cal/mol K): 27.985
Atomization energy at 0 K (kcal/mol): -1555.481231871
Atomization energy at 298.15 K (kcal/mol): -1565.453604899
Atomization enthalpy at 298.15 K (kcal/mol): -1574.343524902
Atomization free energy at 298.15 K (kcal/mol): -1445.0365103261