Molecule SMILES: O=CNCC1(CN1)C#N
Rotational constants A, B, C (GHz): 2.61788, 1.26195, 1.00616
Dipole moment mu (Debye): 3.8586
Isotropic polarizability alpha (Bohr^3): 70.06
HOMO energy (Hartree): -0.2659
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1178.2398
Zero-point vibrational energy (Hartree): 0.124848
Internal energy at 0 K (Hartree): -434.074843
Internal energy at 298.15 K (Hartree): -434.066063
Enthalpy at 298.15 K (Hartree): -434.065119
Free energy at 298.15 K (Hartree): -434.108888
Heat capacity at 298.15 K (cal/mol K): 31.298
Atomization energy at 0 K (kcal/mol): -1583.14873119
Atomization energy at 298.15 K (kcal/mol): -1591.859183619
Atomization enthalpy at 298.15 K (kcal/mol): -1600.749103622
Atomization free energy at 298.15 K (kcal/mol): -1474.389498819