Molecule SMILES: Cn1c(=O)nc(nn1)O
Rotational constants A, B, C (GHz): 3.4269, 1.49997, 1.05015
Dipole moment mu (Debye): 3.4987
Isotropic polarizability alpha (Bohr^3): 64.34
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0915
HOMO-LUMO gap (Hartree): 0.1737
Electronic spatial extent r2 (Bohr^2): 1043.7229
Zero-point vibrational energy (Hartree): 0.089992
Internal energy at 0 K (Hartree): -486.079911
Internal energy at 298.15 K (Hartree): -486.072467
Enthalpy at 298.15 K (Hartree): -486.071522
Free energy at 298.15 K (Hartree): -486.112118
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1301.391542609
Atomization energy at 298.15 K (kcal/mol): -1308.273433812
Atomization enthalpy at 298.15 K (kcal/mol): -1315.383738291
Atomization free energy at 298.15 K (kcal/mol): -1210.971260763