Molecule SMILES: CCC(=O)NC
Rotational constants A, B, C (GHz): 8.85645, 2.05431, 1.76094
Dipole moment mu (Debye): 3.4247
Isotropic polarizability alpha (Bohr^3): 54.61
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 725.6801
Zero-point vibrational energy (Hartree): 0.130452
Internal energy at 0 K (Hartree): -287.732329
Internal energy at 298.15 K (Hartree): -287.724552
Enthalpy at 298.15 K (Hartree): -287.723608
Free energy at 298.15 K (Hartree): -287.764875
Heat capacity at 298.15 K (cal/mol K): 25.744
Atomization energy at 0 K (kcal/mol): -1376.970609096
Atomization energy at 298.15 K (kcal/mol): -1385.421272799
Atomization enthalpy at 298.15 K (kcal/mol): -1393.720079324
Atomization free energy at 298.15 K (kcal/mol): -1281.897348015