Molecule SMILES: C(CN=COC=O)C#N
Rotational constants A, B, C (GHz): 12.22962, 0.45186, 0.44898
Dipole moment mu (Debye): 2.2489
Isotropic polarizability alpha (Bohr^3): 73.9
HOMO energy (Hartree): -0.2954
LUMO energy (Hartree): -0.0404
HOMO-LUMO gap (Hartree): 0.255
Electronic spatial extent r2 (Bohr^2): 2244.094
Zero-point vibrational energy (Hartree): 0.110447
Internal energy at 0 K (Hartree): -453.974438
Internal energy at 298.15 K (Hartree): -453.965021
Enthalpy at 298.15 K (Hartree): -453.964077
Free energy at 298.15 K (Hartree): -454.010261
Heat capacity at 298.15 K (cal/mol K): 31.114
Atomization energy at 0 K (kcal/mol): -1532.4146285401
Atomization energy at 298.15 K (kcal/mol): -1539.836804992
Atomization enthalpy at 298.15 K (kcal/mol): -1548.13372899
Atomization free energy at 298.15 K (kcal/mol): -1431.5086713041