Molecule SMILES: CCNc1coc(n1)C
Rotational constants A, B, C (GHz): 6.11316, 0.77719, 0.7004
Dipole moment mu (Debye): 1.1216
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0204
HOMO-LUMO gap (Hartree): 0.2109
Electronic spatial extent r2 (Bohr^2): 1641.5158
Zero-point vibrational energy (Hartree): 0.159197
Internal energy at 0 K (Hartree): -419.248897
Internal energy at 298.15 K (Hartree): -419.239476
Enthalpy at 298.15 K (Hartree): -419.238532
Free energy at 298.15 K (Hartree): -419.28382
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1840.630734106
Atomization energy at 298.15 K (kcal/mol): -1851.6052390071
Atomization enthalpy at 298.15 K (kcal/mol): -1862.274147025
Atomization free energy at 298.15 K (kcal/mol): -1712.674118898