Molecule SMILES: C#CC(=O)N
Rotational constants A, B, C (GHz): 11.40916, 4.14704, 3.0415
Dipole moment mu (Debye): 3.7167
Isotropic polarizability alpha (Bohr^3): 38.29
HOMO energy (Hartree): -0.2629
LUMO energy (Hartree): -0.0277
HOMO-LUMO gap (Hartree): 0.2352
Electronic spatial extent r2 (Bohr^2): 390.4619
Zero-point vibrational energy (Hartree): 0.054731
Internal energy at 0 K (Hartree): -245.997884
Internal energy at 298.15 K (Hartree): -245.992256
Enthalpy at 298.15 K (Hartree): -245.991312
Free energy at 298.15 K (Hartree): -246.026404
Heat capacity at 298.15 K (cal/mol K): 18.527
Atomization energy at 0 K (kcal/mol): -820.975672281
Atomization energy at 298.15 K (kcal/mol): -824.554356108
Atomization enthalpy at 298.15 K (kcal/mol): -828.702818107
Atomization free energy at 298.15 K (kcal/mol): -772.616063687