Molecule SMILES: C1CC=CC2NC2C1
Rotational constants A, B, C (GHz): 3.2073, 2.18593, 1.50062
Dipole moment mu (Debye): 1.5407
Isotropic polarizability alpha (Bohr^3): 75.83
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.2506
Electronic spatial extent r2 (Bohr^2): 882.0845
Zero-point vibrational energy (Hartree): 0.168985
Internal energy at 0 K (Hartree): -327.909736
Internal energy at 298.15 K (Hartree): -327.90287
Enthalpy at 298.15 K (Hartree): -327.901926
Free energy at 298.15 K (Hartree): -327.940372
Heat capacity at 298.15 K (cal/mol K): 27.893
Atomization energy at 0 K (kcal/mol): -1816.9322292121
Atomization energy at 298.15 K (kcal/mol): -1829.5106471171
Atomization enthalpy at 298.15 K (kcal/mol): -1840.180182644
Atomization free energy at 298.15 K (kcal/mol): -1689.2912510311