Molecule SMILES: O=C1C2C3C2C1C3C#N
Rotational constants A, B, C (GHz): 4.42591, 1.23079, 1.09268
Dipole moment mu (Debye): 2.8909
Isotropic polarizability alpha (Bohr^3): 69.98
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.238
Electronic spatial extent r2 (Bohr^2): 1051.6299
Zero-point vibrational energy (Hartree): 0.101708
Internal energy at 0 K (Hartree): -399.52576
Internal energy at 298.15 K (Hartree): -399.518917
Enthalpy at 298.15 K (Hartree): -399.517973
Free energy at 298.15 K (Hartree): -399.557242
Heat capacity at 298.15 K (cal/mol K): 26.214
Atomization energy at 0 K (kcal/mol): -1536.4877894591
Atomization energy at 298.15 K (kcal/mol): -1544.637876351
Atomization enthalpy at 298.15 K (kcal/mol): -1552.341804344
Atomization free energy at 298.15 K (kcal/mol): -1440.1074271311