Molecule SMILES: CC1C2NC1(C#C)C2=O
Rotational constants A, B, C (GHz): 1.99252, 1.84358, 1.15598
Dipole moment mu (Debye): 1.8767
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0056
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1080.2573
Zero-point vibrational energy (Hartree): 0.122868
Internal energy at 0 K (Hartree): -400.661215
Internal energy at 298.15 K (Hartree): -400.652917
Enthalpy at 298.15 K (Hartree): -400.651973
Free energy at 298.15 K (Hartree): -400.693928
Heat capacity at 298.15 K (cal/mol K): 31.472
Atomization energy at 0 K (kcal/mol): -1621.1444011401
Atomization energy at 298.15 K (kcal/mol): -1630.1585679251
Atomization enthalpy at 298.15 K (kcal/mol): -1639.048487928
Atomization free energy at 298.15 K (kcal/mol): -1512.1655406191