Molecule SMILES: CCNc1cnoc1N
Rotational constants A, B, C (GHz): 3.25831, 1.0137, 0.80651
Dipole moment mu (Debye): 3.7999
Isotropic polarizability alpha (Bohr^3): 75.97
HOMO energy (Hartree): -0.2079
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1419.8876
Zero-point vibrational energy (Hartree): 0.14818
Internal energy at 0 K (Hartree): -435.251779
Internal energy at 298.15 K (Hartree): -435.242703
Enthalpy at 298.15 K (Hartree): -435.241759
Free energy at 298.15 K (Hartree): -435.286368
Heat capacity at 298.15 K (cal/mol K): 33.153
Atomization energy at 0 K (kcal/mol): -1693.8350437
Atomization energy at 298.15 K (kcal/mol): -1704.136858953
Atomization enthalpy at 298.15 K (kcal/mol): -1714.212770966
Atomization free energy at 298.15 K (kcal/mol): -1572.046214453