Molecule SMILES: OC12C3C4C3N3C1C2C43
Rotational constants A, B, C (GHz): 3.446, 2.05956, 1.77522
Dipole moment mu (Debye): 1.1918
Isotropic polarizability alpha (Bohr^3): 68.69
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 798.7098
Zero-point vibrational energy (Hartree): 0.126486
Internal energy at 0 K (Hartree): -400.65705
Internal energy at 298.15 K (Hartree): -400.651279
Enthalpy at 298.15 K (Hartree): -400.650335
Free energy at 298.15 K (Hartree): -400.686727
Heat capacity at 298.15 K (cal/mol K): 25.372
Atomization energy at 0 K (kcal/mol): -1618.5308261551
Atomization energy at 298.15 K (kcal/mol): -1629.1307081831
Atomization enthalpy at 298.15 K (kcal/mol): -1638.020628186
Atomization free energy at 298.15 K (kcal/mol): -1507.6468483101