Molecule SMILES: O=CN1CC(N=C1)C#C
Rotational constants A, B, C (GHz): 4.81223, 0.94253, 0.86782
Dipole moment mu (Debye): 3.368
Isotropic polarizability alpha (Bohr^3): 75.74
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1294.3699
Zero-point vibrational energy (Hartree): 0.112606
Internal energy at 0 K (Hartree): -416.802736
Internal energy at 298.15 K (Hartree): -416.79446
Enthalpy at 298.15 K (Hartree): -416.793516
Free energy at 298.15 K (Hartree): -416.836921
Heat capacity at 298.15 K (cal/mol K): 29.451
Atomization energy at 0 K (kcal/mol): -1561.345930985
Atomization energy at 298.15 K (kcal/mol): -1569.4847227151
Atomization enthalpy at 298.15 K (kcal/mol): -1577.781646713
Atomization free energy at 298.15 K (kcal/mol): -1459.668137679