Molecule SMILES: CC1(NCC1=O)C#C
Rotational constants A, B, C (GHz): 2.72758, 1.7785, 1.74567
Dipole moment mu (Debye): 2.2575
Isotropic polarizability alpha (Bohr^3): 68.24
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2089
Electronic spatial extent r2 (Bohr^2): 871.0353
Zero-point vibrational energy (Hartree): 0.116444
Internal energy at 0 K (Hartree): -362.620541
Internal energy at 298.15 K (Hartree): -362.612335
Enthalpy at 298.15 K (Hartree): -362.611391
Free energy at 298.15 K (Hartree): -362.652995
Heat capacity at 298.15 K (cal/mol K): 30.009
Atomization energy at 0 K (kcal/mol): -1499.469151022
Atomization energy at 298.15 K (kcal/mol): -1507.651868382
Atomization enthalpy at 298.15 K (kcal/mol): -1515.949419889
Atomization free energy at 298.15 K (kcal/mol): -1399.454884075