Molecule SMILES: O=C1C2C3CN1C23C#N
Rotational constants A, B, C (GHz): 3.31212, 1.45447, 1.25946
Dipole moment mu (Debye): 4.7228
Isotropic polarizability alpha (Bohr^3): 68.36
HOMO energy (Hartree): -0.2744
LUMO energy (Hartree): -0.0334
HOMO-LUMO gap (Hartree): 0.241
Electronic spatial extent r2 (Bohr^2): 968.9916
Zero-point vibrational energy (Hartree): 0.090133
Internal energy at 0 K (Hartree): -415.562883
Internal energy at 298.15 K (Hartree): -415.556157
Enthalpy at 298.15 K (Hartree): -415.555213
Free energy at 298.15 K (Hartree): -415.594312
Heat capacity at 298.15 K (cal/mol K): 25.503
Atomization energy at 0 K (kcal/mol): -1411.178634722
Atomization energy at 298.15 K (kcal/mol): -1418.512959914
Atomization enthalpy at 298.15 K (kcal/mol): -1425.623891902
Atomization free energy at 298.15 K (kcal/mol): -1321.142388384