Molecule SMILES: C1Cc2c(noc2N)C1
Rotational constants A, B, C (GHz): 3.22676, 1.50548, 1.05388
Dipole moment mu (Debye): 3.8968
Isotropic polarizability alpha (Bohr^3): 75.85
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2216
Electronic spatial extent r2 (Bohr^2): 1106.4187
Zero-point vibrational energy (Hartree): 0.138891
Internal energy at 0 K (Hartree): -418.016393
Internal energy at 298.15 K (Hartree): -418.008913
Enthalpy at 298.15 K (Hartree): -418.007969
Free energy at 298.15 K (Hartree): -418.048163
Heat capacity at 298.15 K (cal/mol K): 29.305
Atomization energy at 0 K (kcal/mol): -1695.075001484
Atomization energy at 298.15 K (kcal/mol): -1705.4903958661
Atomization enthalpy at 298.15 K (kcal/mol): -1714.973311874
Atomization free energy at 298.15 K (kcal/mol): -1578.510812171