Molecule SMILES: c1(c(c(oc1N)N)N)N
Rotational constants A, B, C (GHz): 2.29914, 1.61281, 0.96089
Dipole moment mu (Debye): 1.1152
Isotropic polarizability alpha (Bohr^3): 73.81
HOMO energy (Hartree): -0.1748
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1185.1544
Zero-point vibrational energy (Hartree): 0.13769
Internal energy at 0 K (Hartree): -451.336102
Internal energy at 298.15 K (Hartree): -451.326692
Enthalpy at 298.15 K (Hartree): -451.325748
Free energy at 298.15 K (Hartree): -451.369499
Heat capacity at 298.15 K (cal/mol K): 35.492
Atomization energy at 0 K (kcal/mol): -1598.144313763
Atomization energy at 298.15 K (kcal/mol): -1607.347360757
Atomization enthalpy at 298.15 K (kcal/mol): -1616.830276765
Atomization free energy at 298.15 K (kcal/mol): -1481.984867755