Molecule SMILES: O=C1CC2(CN2)C1C#C
Rotational constants A, B, C (GHz): 2.08671, 1.68928, 1.04265
Dipole moment mu (Debye): 3.1108
Isotropic polarizability alpha (Bohr^3): 76.08
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1131.054
Zero-point vibrational energy (Hartree): 0.121917
Internal energy at 0 K (Hartree): -400.683959
Internal energy at 298.15 K (Hartree): -400.675451
Enthalpy at 298.15 K (Hartree): -400.674507
Free energy at 298.15 K (Hartree): -400.718102
Heat capacity at 298.15 K (cal/mol K): 31.714
Atomization energy at 0 K (kcal/mol): -1635.4164658361
Atomization energy at 298.15 K (kcal/mol): -1644.2988557311
Atomization enthalpy at 298.15 K (kcal/mol): -1653.188775734
Atomization free energy at 298.15 K (kcal/mol): -1527.334943185