Molecule SMILES: OC1CCC2=NNN=C12
Rotational constants A, B, C (GHz): 3.04547, 1.60688, 1.15956
Dipole moment mu (Debye): 1.4334
Isotropic polarizability alpha (Bohr^3): 69.84
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1023.2561
Zero-point vibrational energy (Hartree): 0.127923
Internal energy at 0 K (Hartree): -434.070208
Internal energy at 298.15 K (Hartree): -434.062946
Enthalpy at 298.15 K (Hartree): -434.062002
Free energy at 298.15 K (Hartree): -434.102124
Heat capacity at 298.15 K (cal/mol K): 27.712
Atomization energy at 0 K (kcal/mol): -1580.240226975
Atomization energy at 298.15 K (kcal/mol): -1589.903238066
Atomization enthalpy at 298.15 K (kcal/mol): -1598.793158069
Atomization free energy at 298.15 K (kcal/mol): -1470.1450279431