Molecule SMILES: C(c1c(noc1N)N)O
Rotational constants A, B, C (GHz): 2.24202, 1.61755, 0.97673
Dipole moment mu (Debye): 3.2333
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2066
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1152.9177
Zero-point vibrational energy (Hartree): 0.125368
Internal energy at 0 K (Hartree): -471.196107
Internal energy at 298.15 K (Hartree): -471.187396
Enthalpy at 298.15 K (Hartree): -471.186451
Free energy at 298.15 K (Hartree): -471.229263
Heat capacity at 298.15 K (cal/mol K): 32.809
Atomization energy at 0 K (kcal/mol): -1522.567129803
Atomization energy at 298.15 K (kcal/mol): -1531.320252844
Atomization enthalpy at 298.15 K (kcal/mol): -1540.209545338
Atomization free energy at 298.15 K (kcal/mol): -1412.994018259