Molecule SMILES: O=C(C#C)C12CN(C1)C2
Rotational constants A, B, C (GHz): 3.12773, 1.30247, 1.06777
Dipole moment mu (Debye): 2.4886
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1631
Electronic spatial extent r2 (Bohr^2): 1123.8331
Zero-point vibrational energy (Hartree): 0.123641
Internal energy at 0 K (Hartree): -400.63682
Internal energy at 298.15 K (Hartree): -400.628823
Enthalpy at 298.15 K (Hartree): -400.627879
Free energy at 298.15 K (Hartree): -400.670259
Heat capacity at 298.15 K (cal/mol K): 29.724
Atomization energy at 0 K (kcal/mol): -1605.8363190851
Atomization energy at 298.15 K (kcal/mol): -1615.039366079
Atomization enthalpy at 298.15 K (kcal/mol): -1623.929286082
Atomization free energy at 298.15 K (kcal/mol): -1497.3130300981