Molecule SMILES: N=C1N=COC=C1C#N
Rotational constants A, B, C (GHz): 3.08964, 1.54097, 1.02817
Dipole moment mu (Debye): 5.7571
Isotropic polarizability alpha (Bohr^3): 70.25
HOMO energy (Hartree): -0.2649
LUMO energy (Hartree): -0.0746
HOMO-LUMO gap (Hartree): 0.1903
Electronic spatial extent r2 (Bohr^2): 1037.6238
Zero-point vibrational energy (Hartree): 0.079798
Internal energy at 0 K (Hartree): -431.701631
Internal energy at 298.15 K (Hartree): -431.694649
Enthalpy at 298.15 K (Hartree): -431.693705
Free energy at 298.15 K (Hartree): -431.733496
Heat capacity at 298.15 K (cal/mol K): 25.456
Atomization energy at 0 K (kcal/mol): -1349.64008211
Atomization energy at 298.15 K (kcal/mol): -1355.924584745
Atomization enthalpy at 298.15 K (kcal/mol): -1362.442520728
Atomization free energy at 298.15 K (kcal/mol): -1266.254803663