Molecule SMILES: O=C1CNC1C#C
Rotational constants A, B, C (GHz): 4.63006, 2.26359, 1.63314
Dipole moment mu (Debye): 2.5599
Isotropic polarizability alpha (Bohr^3): 57.51
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2135
Electronic spatial extent r2 (Bohr^2): 724.1551
Zero-point vibrational energy (Hartree): 0.088707
Internal energy at 0 K (Hartree): -323.323781
Internal energy at 298.15 K (Hartree): -323.31715
Enthalpy at 298.15 K (Hartree): -323.316206
Free energy at 298.15 K (Hartree): -323.354477
Heat capacity at 298.15 K (cal/mol K): 23.93
Atomization energy at 0 K (kcal/mol): -1217.440251044
Atomization energy at 298.15 K (kcal/mol): -1223.945009338
Atomization enthalpy at 298.15 K (kcal/mol): -1230.464200339
Atomization free energy at 298.15 K (kcal/mol): -1138.820903452