Molecule SMILES: C#CC12CC1CN=CO2
Rotational constants A, B, C (GHz): 3.38088, 1.39822, 1.18514
Dipole moment mu (Debye): 1.8819
Isotropic polarizability alpha (Bohr^3): 76.12
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1051.2194
Zero-point vibrational energy (Hartree): 0.124453
Internal energy at 0 K (Hartree): -400.706355
Internal energy at 298.15 K (Hartree): -400.698671
Enthalpy at 298.15 K (Hartree): -400.697727
Free energy at 298.15 K (Hartree): -400.738566
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1649.4701574
Atomization energy at 298.15 K (kcal/mol): -1658.8696147111
Atomization enthalpy at 298.15 K (kcal/mol): -1667.759534714
Atomization free energy at 298.15 K (kcal/mol): -1540.1762873611