Molecule SMILES: c1cocc-2ncnc12
Rotational constants A, B, C (GHz): 4.08058, 1.71662, 1.20831
Dipole moment mu (Debye): 3.8316
Isotropic polarizability alpha (Bohr^3): 74.08
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0697
HOMO-LUMO gap (Hartree): 0.1764
Electronic spatial extent r2 (Bohr^2): 920.3395
Zero-point vibrational energy (Hartree): 0.093915
Internal energy at 0 K (Hartree): -415.661606
Internal energy at 298.15 K (Hartree): -415.655909
Enthalpy at 298.15 K (Hartree): -415.654965
Free energy at 298.15 K (Hartree): -415.691629
Heat capacity at 298.15 K (cal/mol K): 22.679
Atomization energy at 0 K (kcal/mol): -1473.128205729
Atomization energy at 298.15 K (kcal/mol): -1481.1082376821
Atomization enthalpy at 298.15 K (kcal/mol): -1488.21916967
Atomization free energy at 298.15 K (kcal/mol): -1382.209681737