Molecule SMILES: c1cnccoccn1
Rotational constants A, B, C (GHz): 2.25287, 2.05741, 1.24759
Dipole moment mu (Debye): 0.8799
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2096
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1628
Electronic spatial extent r2 (Bohr^2): 978.547
Zero-point vibrational energy (Hartree): 0.113
Internal energy at 0 K (Hartree): -416.768695
Internal energy at 298.15 K (Hartree): -416.761109
Enthalpy at 298.15 K (Hartree): -416.760165
Free energy at 298.15 K (Hartree): -416.801164
Heat capacity at 298.15 K (cal/mol K): 28.19
Atomization energy at 0 K (kcal/mol): -1539.984897116
Atomization energy at 298.15 K (kcal/mol): -1548.556670056
Atomization enthalpy at 298.15 K (kcal/mol): -1556.853594054
Atomization free energy at 298.15 K (kcal/mol): -1437.230298366