Molecule SMILES: O=CC1CN=C(N1)C#N
Rotational constants A, B, C (GHz): 3.10735, 1.21912, 0.97808
Dipole moment mu (Debye): 5.304
Isotropic polarizability alpha (Bohr^3): 69.44
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.0588
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 1155.5277
Zero-point vibrational energy (Hartree): 0.101605
Internal energy at 0 K (Hartree): -432.891046
Internal energy at 298.15 K (Hartree): -432.883175
Enthalpy at 298.15 K (Hartree): -432.882231
Free energy at 298.15 K (Hartree): -432.924187
Heat capacity at 298.15 K (cal/mol K): 27.91
Atomization energy at 0 K (kcal/mol): -1468.1570794311
Atomization energy at 298.15 K (kcal/mol): -1475.6608320531
Atomization enthalpy at 298.15 K (kcal/mol): -1483.364760046
Atomization free energy at 298.15 K (kcal/mol): -1372.201540696