Molecule SMILES: CCNc1cc([nH]c1)C
Rotational constants A, B, C (GHz): 6.0442, 0.74431, 0.67231
Dipole moment mu (Debye): 1.3758
Isotropic polarizability alpha (Bohr^3): 88.98
HOMO energy (Hartree): -0.1655
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1729.5062
Zero-point vibrational energy (Hartree): 0.182794
Internal energy at 0 K (Hartree): -383.307884
Internal energy at 298.15 K (Hartree): -383.297882
Enthalpy at 298.15 K (Hartree): -383.296938
Free energy at 298.15 K (Hartree): -383.343169
Heat capacity at 298.15 K (cal/mol K): 36.552
Atomization energy at 0 K (kcal/mol): -2013.978840338
Atomization energy at 298.15 K (kcal/mol): -2026.3664955071
Atomization enthalpy at 298.15 K (kcal/mol): -2038.221395535
Atomization free energy at 298.15 K (kcal/mol): -1873.134445288