Molecule SMILES: CCNc1cc(c[nH]1)C
Rotational constants A, B, C (GHz): 5.21742, 0.76175, 0.70124
Dipole moment mu (Debye): 1.3936
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): 0.0571
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1697.1961
Zero-point vibrational energy (Hartree): 0.183073
Internal energy at 0 K (Hartree): -383.307432
Internal energy at 298.15 K (Hartree): -383.29752
Enthalpy at 298.15 K (Hartree): -383.296576
Free energy at 298.15 K (Hartree): -383.343212
Heat capacity at 298.15 K (cal/mol K): 36.062
Atomization energy at 0 K (kcal/mol): -2013.69520627
Atomization energy at 298.15 K (kcal/mol): -2026.1393372491
Atomization enthalpy at 298.15 K (kcal/mol): -2037.994237277
Atomization free energy at 298.15 K (kcal/mol): -1873.161428175