Molecule SMILES: O=CC1(NC1C#C)C#N
Rotational constants A, B, C (GHz): 2.61377, 1.26986, 0.99891
Dipole moment mu (Debye): 4.5036
Isotropic polarizability alpha (Bohr^3): 71.81
HOMO energy (Hartree): -0.2754
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1151.4663
Zero-point vibrational energy (Hartree): 0.086657
Internal energy at 0 K (Hartree): -415.554892
Internal energy at 298.15 K (Hartree): -415.546255
Enthalpy at 298.15 K (Hartree): -415.545311
Free energy at 298.15 K (Hartree): -415.588577
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1406.164210303
Atomization energy at 298.15 K (kcal/mol): -1412.299365796
Atomization enthalpy at 298.15 K (kcal/mol): -1419.4102977841
Atomization free energy at 298.15 K (kcal/mol): -1317.543624269