Molecule SMILES: CCC1=CC2NC2C1
Rotational constants A, B, C (GHz): 5.32587, 1.32045, 1.18739
Dipole moment mu (Debye): 1.3666
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2221
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1072.6161
Zero-point vibrational energy (Hartree): 0.166937
Internal energy at 0 K (Hartree): -327.915906
Internal energy at 298.15 K (Hartree): -327.908307
Enthalpy at 298.15 K (Hartree): -327.907363
Free energy at 298.15 K (Hartree): -327.947972
Heat capacity at 298.15 K (cal/mol K): 29.269
Atomization energy at 0 K (kcal/mol): -1820.8039597421
Atomization energy at 298.15 K (kcal/mol): -1832.92241355
Atomization enthalpy at 298.15 K (kcal/mol): -1843.591949077
Atomization free energy at 298.15 K (kcal/mol): -1694.0603194311