Molecule SMILES: CNc1c(nccn1)O
Rotational constants A, B, C (GHz): 2.69279, 1.59036, 1.00693
Dipole moment mu (Debye): 1.6145
Isotropic polarizability alpha (Bohr^3): 78.02
HOMO energy (Hartree): -0.2002
LUMO energy (Hartree): -0.0205
HOMO-LUMO gap (Hartree): 0.1797
Electronic spatial extent r2 (Bohr^2): 1132.2538
Zero-point vibrational energy (Hartree): 0.12627
Internal energy at 0 K (Hartree): -434.129932
Internal energy at 298.15 K (Hartree): -434.121738
Enthalpy at 298.15 K (Hartree): -434.120793
Free energy at 298.15 K (Hartree): -434.162881
Heat capacity at 298.15 K (cal/mol K): 30.281
Atomization energy at 0 K (kcal/mol): -1617.717574491
Atomization energy at 298.15 K (kcal/mol): -1626.795747194
Atomization enthalpy at 298.15 K (kcal/mol): -1635.685039688
Atomization free energy at 298.15 K (kcal/mol): -1508.270592256