Molecule SMILES: CCNc1c(nco1)C
Rotational constants A, B, C (GHz): 3.18453, 1.04119, 0.8122
Dipole moment mu (Debye): 2.758
Isotropic polarizability alpha (Bohr^3): 80.6
HOMO energy (Hartree): -0.1932
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1438.4043
Zero-point vibrational energy (Hartree): 0.159382
Internal energy at 0 K (Hartree): -419.242218
Internal energy at 298.15 K (Hartree): -419.232818
Enthalpy at 298.15 K (Hartree): -419.231874
Free energy at 298.15 K (Hartree): -419.27745
Heat capacity at 298.15 K (cal/mol K): 33.436
Atomization energy at 0 K (kcal/mol): -1836.439601495
Atomization energy at 298.15 K (kcal/mol): -1847.4272840851
Atomization enthalpy at 298.15 K (kcal/mol): -1858.096192103
Atomization free energy at 298.15 K (kcal/mol): -1708.676886568