Molecule SMILES: CC1(C#C)C2CN2C1=O
Rotational constants A, B, C (GHz): 2.45559, 1.51243, 1.38171
Dipole moment mu (Debye): 3.6937
Isotropic polarizability alpha (Bohr^3): 75.08
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1023.5357
Zero-point vibrational energy (Hartree): 0.122092
Internal energy at 0 K (Hartree): -400.690357
Internal energy at 298.15 K (Hartree): -400.681835
Enthalpy at 298.15 K (Hartree): -400.680891
Free energy at 298.15 K (Hartree): -400.723239
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1639.4312684181
Atomization energy at 298.15 K (kcal/mol): -1648.3048731871
Atomization enthalpy at 298.15 K (kcal/mol): -1657.19479319
Atomization free energy at 298.15 K (kcal/mol): -1530.5584569181