Molecule SMILES: CCC1=NCC(=N)N1
Rotational constants A, B, C (GHz): 6.04277, 1.2589, 1.06226
Dipole moment mu (Debye): 3.7475
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): 0.0047
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1108.0938
Zero-point vibrational energy (Hartree): 0.143108
Internal energy at 0 K (Hartree): -360.081689
Internal energy at 298.15 K (Hartree): -360.073592
Enthalpy at 298.15 K (Hartree): -360.072648
Free energy at 298.15 K (Hartree): -360.114669
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1627.625941601
Atomization energy at 298.15 K (kcal/mol): -1637.6535354211
Atomization enthalpy at 298.15 K (kcal/mol): -1647.137078938
Atomization free energy at 298.15 K (kcal/mol): -1514.21059245