Molecule SMILES: O=C(C#N)C1CC1C#C
Rotational constants A, B, C (GHz): 2.86636, 1.13865, 0.99708
Dipole moment mu (Debye): 4.0337
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0889
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 1193.6763
Zero-point vibrational energy (Hartree): 0.098731
Internal energy at 0 K (Hartree): -399.519773
Internal energy at 298.15 K (Hartree): -399.511097
Enthalpy at 298.15 K (Hartree): -399.510153
Free energy at 298.15 K (Hartree): -399.553828
Heat capacity at 298.15 K (cal/mol K): 30.954
Atomization energy at 0 K (kcal/mol): -1532.730893076
Atomization energy at 298.15 K (kcal/mol): -1539.7307559711
Atomization enthalpy at 298.15 K (kcal/mol): -1547.434683964
Atomization free energy at 298.15 K (kcal/mol): -1437.965111405