Molecule SMILES: OC1(CNCC=C1)C#N
Rotational constants A, B, C (GHz): 2.4803, 1.40013, 1.30221
Dipole moment mu (Debye): 3.2656
Isotropic polarizability alpha (Bohr^3): 74.17
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2253
Electronic spatial extent r2 (Bohr^2): 1066.3379
Zero-point vibrational energy (Hartree): 0.137026
Internal energy at 0 K (Hartree): -418.013064
Internal energy at 298.15 K (Hartree): -418.004695
Enthalpy at 298.15 K (Hartree): -418.003751
Free energy at 298.15 K (Hartree): -418.045909
Heat capacity at 298.15 K (cal/mol K): 31.805
Atomization energy at 0 K (kcal/mol): -1692.986024023
Atomization energy at 298.15 K (kcal/mol): -1702.8435629041
Atomization enthalpy at 298.15 K (kcal/mol): -1712.326478912
Atomization free energy at 298.15 K (kcal/mol): -1577.096406885