Molecule SMILES: CCNc1c(nno1)O
Rotational constants A, B, C (GHz): 3.4091, 1.03356, 0.80462
Dipole moment mu (Debye): 4.2747
Isotropic polarizability alpha (Bohr^3): 71.51
HOMO energy (Hartree): -0.199
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.1835
Electronic spatial extent r2 (Bohr^2): 1381.57
Zero-point vibrational energy (Hartree): 0.122675
Internal energy at 0 K (Hartree): -471.176039
Internal energy at 298.15 K (Hartree): -471.166795
Enthalpy at 298.15 K (Hartree): -471.165851
Free energy at 298.15 K (Hartree): -471.211094
Heat capacity at 298.15 K (cal/mol K): 32.33
Atomization energy at 0 K (kcal/mol): -1509.974279191
Atomization energy at 298.15 K (kcal/mol): -1518.392939935
Atomization enthalpy at 298.15 K (kcal/mol): -1527.282859938
Atomization free energy at 298.15 K (kcal/mol): -1401.592807238