Molecule SMILES: CC(=O)c1ncon1
Rotational constants A, B, C (GHz): 5.09441, 1.63806, 1.24898
Dipole moment mu (Debye): 3.769
Isotropic polarizability alpha (Bohr^3): 56.18
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0749
HOMO-LUMO gap (Hartree): 0.1927
Electronic spatial extent r2 (Bohr^2): 888.4186
Zero-point vibrational energy (Hartree): 0.083389
Internal energy at 0 K (Hartree): -414.671242
Internal energy at 298.15 K (Hartree): -414.664332
Enthalpy at 298.15 K (Hartree): -414.663388
Free energy at 298.15 K (Hartree): -414.703196
Heat capacity at 298.15 K (cal/mol K): 23.767
Atomization energy at 0 K (kcal/mol): -1246.347080638
Atomization energy at 298.15 K (kcal/mol): -1252.6761364121
Atomization enthalpy at 298.15 K (kcal/mol): -1259.194699904
Atomization free energy at 298.15 K (kcal/mol): -1165.511371258