Molecule SMILES: Cc1[nH]ccc(=O)n1
Rotational constants A, B, C (GHz): 3.79666, 1.95936, 1.30291
Dipole moment mu (Debye): 7.485
Isotropic polarizability alpha (Bohr^3): 66.61
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2059
Electronic spatial extent r2 (Bohr^2): 887.9444
Zero-point vibrational energy (Hartree): 0.108828
Internal energy at 0 K (Hartree): -378.788913
Internal energy at 298.15 K (Hartree): -378.781852
Enthalpy at 298.15 K (Hartree): -378.780908
Free energy at 298.15 K (Hartree): -378.820498
Heat capacity at 298.15 K (cal/mol K): 25.87
Atomization energy at 0 K (kcal/mol): -1456.519925026
Atomization energy at 298.15 K (kcal/mol): -1464.531959938
Atomization enthalpy at 298.15 K (kcal/mol): -1472.23651544
Atomization free energy at 298.15 K (kcal/mol): -1362.337726725