Molecule SMILES: Cn1c2c(nn1)ocn2
Rotational constants A, B, C (GHz): 3.66264, 1.72438, 1.18118
Dipole moment mu (Debye): 3.1528
Isotropic polarizability alpha (Bohr^3): 65.69
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): -0.0401
HOMO-LUMO gap (Hartree): 0.21
Electronic spatial extent r2 (Bohr^2): 950.2949
Zero-point vibrational energy (Hartree): 0.092082
Internal energy at 0 K (Hartree): -448.914036
Internal energy at 298.15 K (Hartree): -448.907403
Enthalpy at 298.15 K (Hartree): -448.906458
Free energy at 298.15 K (Hartree): -448.94546
Heat capacity at 298.15 K (cal/mol K): 24.212
Atomization energy at 0 K (kcal/mol): -1333.979339997
Atomization energy at 298.15 K (kcal/mol): -1341.370768508
Atomization enthalpy at 298.15 K (kcal/mol): -1348.481072987
Atomization free energy at 298.15 K (kcal/mol): -1243.323742276