Molecule SMILES: CCNc1c(c[nH]n1)C
Rotational constants A, B, C (GHz): 3.07125, 1.05077, 0.79597
Dipole moment mu (Debye): 1.4943
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.1868
LUMO energy (Hartree): 0.0417
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1466.372
Zero-point vibrational energy (Hartree): 0.17182
Internal energy at 0 K (Hartree): -399.355923
Internal energy at 298.15 K (Hartree): -399.346239
Enthalpy at 298.15 K (Hartree): -399.345294
Free energy at 298.15 K (Hartree): -399.390854
Heat capacity at 298.15 K (cal/mol K): 35.083
Atomization energy at 0 K (kcal/mol): -1895.519573845
Atomization energy at 298.15 K (kcal/mol): -1907.217596623
Atomization enthalpy at 298.15 K (kcal/mol): -1918.478873137
Atomization free energy at 298.15 K (kcal/mol): -1760.830414576