Molecule SMILES: N=C1CC2C(O1)C2C#N
Rotational constants A, B, C (GHz): 2.57209, 1.63294, 1.33722
Dipole moment mu (Debye): 5.4128
Isotropic polarizability alpha (Bohr^3): 70.01
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 977.967
Zero-point vibrational energy (Hartree): 0.114128
Internal energy at 0 K (Hartree): -416.823141
Internal energy at 298.15 K (Hartree): -416.815829
Enthalpy at 298.15 K (Hartree): -416.814885
Free energy at 298.15 K (Hartree): -416.855355
Heat capacity at 298.15 K (cal/mol K): 27.63
Atomization energy at 0 K (kcal/mol): -1574.1502521301
Atomization energy at 298.15 K (kcal/mol): -1582.8939625361
Atomization enthalpy at 298.15 K (kcal/mol): -1591.190886534
Atomization free energy at 298.15 K (kcal/mol): -1471.235638585