Molecule SMILES: C1C=CCC2NC2C=C1
Rotational constants A, B, C (GHz): 2.21332, 1.92226, 1.33728
Dipole moment mu (Debye): 1.5279
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2428
Electronic spatial extent r2 (Bohr^2): 1036.4378
Zero-point vibrational energy (Hartree): 0.173995
Internal energy at 0 K (Hartree): -365.982027
Internal energy at 298.15 K (Hartree): -365.974347
Enthalpy at 298.15 K (Hartree): -365.973403
Free energy at 298.15 K (Hartree): -366.013841
Heat capacity at 298.15 K (cal/mol K): 31.124
Atomization energy at 0 K (kcal/mol): -1958.4474313831
Atomization energy at 298.15 K (kcal/mol): -1971.4042372151
Atomization enthalpy at 298.15 K (kcal/mol): -1982.666141238
Atomization free energy at 298.15 K (kcal/mol): -1822.4185403991