Molecule SMILES: CC#CC(=O)N
Rotational constants A, B, C (GHz): 10.67595, 1.75821, 1.52399
Dipole moment mu (Debye): 4.0759
Isotropic polarizability alpha (Bohr^3): 52.6
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2342
Electronic spatial extent r2 (Bohr^2): 756.8071
Zero-point vibrational energy (Hartree): 0.082966
Internal energy at 0 K (Hartree): -285.30044
Internal energy at 298.15 K (Hartree): -285.292874
Enthalpy at 298.15 K (Hartree): -285.29193
Free energy at 298.15 K (Hartree): -285.334226
Heat capacity at 298.15 K (cal/mol K): 23.663
Atomization energy at 0 K (kcal/mol): -1106.641614423
Atomization energy at 298.15 K (kcal/mol): -1111.670471549
Atomization enthalpy at 298.15 K (kcal/mol): -1117.597294054
Atomization free energy at 298.15 K (kcal/mol): -1039.088388046