Molecule SMILES: NC1(COCC=C1)C#N
Rotational constants A, B, C (GHz): 2.53786, 1.39658, 1.30348
Dipole moment mu (Debye): 5.1996
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): -0.0141
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1066.0451
Zero-point vibrational energy (Hartree): 0.137169
Internal energy at 0 K (Hartree): -418.008853
Internal energy at 298.15 K (Hartree): -418.00055
Enthalpy at 298.15 K (Hartree): -417.999606
Free energy at 298.15 K (Hartree): -418.041594
Heat capacity at 298.15 K (cal/mol K): 31.466
Atomization energy at 0 K (kcal/mol): -1690.343583624
Atomization energy at 298.15 K (kcal/mol): -1700.242538099
Atomization enthalpy at 298.15 K (kcal/mol): -1709.725454107
Atomization free energy at 298.15 K (kcal/mol): -1574.38870555