Molecule SMILES: CN=c1n(cc(o1)N)C
Rotational constants A, B, C (GHz): 2.29764, 1.51606, 0.92555
Dipole moment mu (Debye): 3.8736
Isotropic polarizability alpha (Bohr^3): 79.76
HOMO energy (Hartree): -0.1641
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1259.3621
Zero-point vibrational energy (Hartree): 0.146543
Internal energy at 0 K (Hartree): -435.279092
Internal energy at 298.15 K (Hartree): -435.269012
Enthalpy at 298.15 K (Hartree): -435.268068
Free energy at 298.15 K (Hartree): -435.315407
Heat capacity at 298.15 K (cal/mol K): 34.636
Atomization energy at 0 K (kcal/mol): -1710.974197017
Atomization energy at 298.15 K (kcal/mol): -1720.645993234
Atomization enthalpy at 298.15 K (kcal/mol): -1730.721905247
Atomization free energy at 298.15 K (kcal/mol): -1590.268448304