Molecule SMILES: c1c(c(co1)N)N
Rotational constants A, B, C (GHz): 3.9698, 3.17387, 1.77495
Dipole moment mu (Debye): 1.5036
Isotropic polarizability alpha (Bohr^3): 55.75
HOMO energy (Hartree): -0.1911
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.2312
Electronic spatial extent r2 (Bohr^2): 667.5396
Zero-point vibrational energy (Hartree): 0.103842
Internal energy at 0 K (Hartree): -340.645995
Internal energy at 298.15 K (Hartree): -340.639435
Enthalpy at 298.15 K (Hartree): -340.63849
Free energy at 298.15 K (Hartree): -340.676096
Heat capacity at 298.15 K (cal/mol K): 24.742
Atomization energy at 0 K (kcal/mol): -1270.685644712
Atomization energy at 298.15 K (kcal/mol): -1278.12288138
Atomization enthalpy at 298.15 K (kcal/mol): -1285.234440877
Atomization free energy at 298.15 K (kcal/mol): -1184.69934146