Molecule SMILES: ON=C1C2CNC1CN2
Rotational constants A, B, C (GHz): 2.812, 1.41544, 1.3681
Dipole moment mu (Debye): 1.2057
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.2219
LUMO energy (Hartree): 0.0091
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1033.6775
Zero-point vibrational energy (Hartree): 0.151219
Internal energy at 0 K (Hartree): -435.200282
Internal energy at 298.15 K (Hartree): -435.192748
Enthalpy at 298.15 K (Hartree): -435.191804
Free energy at 298.15 K (Hartree): -435.232206
Heat capacity at 298.15 K (cal/mol K): 29.835
Atomization energy at 0 K (kcal/mol): -1661.520212727
Atomization energy at 298.15 K (kcal/mol): -1672.789646858
Atomization enthalpy at 298.15 K (kcal/mol): -1682.865558871
Atomization free energy at 298.15 K (kcal/mol): -1538.0590719951