Molecule SMILES: CCC(=O)c1c[nH]nn1
Rotational constants A, B, C (GHz): 4.55793, 1.00019, 0.82846
Dipole moment mu (Debye): 2.9026
Isotropic polarizability alpha (Bohr^3): 72.58
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1340.8159
Zero-point vibrational energy (Hartree): 0.124679
Internal energy at 0 K (Hartree): -434.093397
Internal energy at 298.15 K (Hartree): -434.084982
Enthalpy at 298.15 K (Hartree): -434.084037
Free energy at 298.15 K (Hartree): -434.127527
Heat capacity at 298.15 K (cal/mol K): 29.69
Atomization energy at 0 K (kcal/mol): -1594.7915331761
Atomization energy at 298.15 K (kcal/mol): -1603.7310263901
Atomization enthalpy at 298.15 K (kcal/mol): -1612.620318884
Atomization free energy at 298.15 K (kcal/mol): -1486.08563907