Molecule SMILES: C1OC2=NCC3C1N23
Rotational constants A, B, C (GHz): 4.10744, 2.7712, 2.08654
Dipole moment mu (Debye): 3.4059
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 659.0233
Zero-point vibrational energy (Hartree): 0.110292
Internal energy at 0 K (Hartree): -378.650166
Internal energy at 298.15 K (Hartree): -378.644853
Enthalpy at 298.15 K (Hartree): -378.643909
Free energy at 298.15 K (Hartree): -378.67934
Heat capacity at 298.15 K (cal/mol K): 21.473
Atomization energy at 0 K (kcal/mol): -1369.454933803
Atomization energy at 298.15 K (kcal/mol): -1378.5638544471
Atomization enthalpy at 298.15 K (kcal/mol): -1386.268409949
Atomization free energy at 298.15 K (kcal/mol): -1273.7598113031