Molecule SMILES: NC1=CC(=O)C(C1)C#C
Rotational constants A, B, C (GHz): 2.77285, 1.286, 0.94207
Dipole moment mu (Debye): 6.2045
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1212.2343
Zero-point vibrational energy (Hartree): 0.123841
Internal energy at 0 K (Hartree): -400.761291
Internal energy at 298.15 K (Hartree): -400.752629
Enthalpy at 298.15 K (Hartree): -400.751684
Free energy at 298.15 K (Hartree): -400.79488
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1683.9429918241
Atomization energy at 298.15 K (kcal/mol): -1692.728745333
Atomization enthalpy at 298.15 K (kcal/mol): -1701.618037827
Atomization free energy at 298.15 K (kcal/mol): -1575.513829187