Molecule SMILES: COCC1=COC(=N)N1
Rotational constants A, B, C (GHz): 4.54108, 0.86968, 0.7535
Dipole moment mu (Debye): 4.3553
Isotropic polarizability alpha (Bohr^3): 74.02
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1487.6
Zero-point vibrational energy (Hartree): 0.135817
Internal energy at 0 K (Hartree): -455.152611
Internal energy at 298.15 K (Hartree): -455.143792
Enthalpy at 298.15 K (Hartree): -455.142847
Free energy at 298.15 K (Hartree): -455.186847
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1643.8771696831
Atomization energy at 298.15 K (kcal/mol): -1653.451702005
Atomization enthalpy at 298.15 K (kcal/mol): -1662.933990504
Atomization free energy at 298.15 K (kcal/mol): -1528.604393892