Molecule SMILES: C1OC2C3C4C2C1N34
Rotational constants A, B, C (GHz): 4.32085, 2.72059, 2.37263
Dipole moment mu (Debye): 1.6357
Isotropic polarizability alpha (Bohr^3): 61.9
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0795
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 635.141
Zero-point vibrational energy (Hartree): 0.122172
Internal energy at 0 K (Hartree): -362.593858
Internal energy at 298.15 K (Hartree): -362.588798
Enthalpy at 298.15 K (Hartree): -362.587854
Free energy at 298.15 K (Hartree): -362.622718
Heat capacity at 298.15 K (cal/mol K): 21.368
Atomization energy at 0 K (kcal/mol): -1482.7253283751
Atomization energy at 298.15 K (kcal/mol): -1492.882189049
Atomization enthalpy at 298.15 K (kcal/mol): -1501.179740556
Atomization free energy at 298.15 K (kcal/mol): -1380.455794082