Molecule SMILES: CCNc1c(cc[nH]1)C
Rotational constants A, B, C (GHz): 2.50526, 1.27719, 0.98052
Dipole moment mu (Debye): 1.4138
Isotropic polarizability alpha (Bohr^3): 86.58
HOMO energy (Hartree): -0.1772
LUMO energy (Hartree): 0.0556
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1299.6906
Zero-point vibrational energy (Hartree): 0.183267
Internal energy at 0 K (Hartree): -383.306255
Internal energy at 298.15 K (Hartree): -383.296511
Enthalpy at 298.15 K (Hartree): -383.295567
Free energy at 298.15 K (Hartree): -383.341354
Heat capacity at 298.15 K (cal/mol K): 36.05
Atomization energy at 0 K (kcal/mol): -2012.9566281771
Atomization energy at 298.15 K (kcal/mol): -2025.5061806681
Atomization enthalpy at 298.15 K (kcal/mol): -2037.361080696
Atomization free energy at 298.15 K (kcal/mol): -1871.9955164531