Molecule SMILES: CC(=O)Cc1conn1
Rotational constants A, B, C (GHz): 4.93944, 0.94464, 0.80544
Dipole moment mu (Debye): 4.1312
Isotropic polarizability alpha (Bohr^3): 66.93
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): -0.0361
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1347.8023
Zero-point vibrational energy (Hartree): 0.110512
Internal energy at 0 K (Hartree): -453.945319
Internal energy at 298.15 K (Hartree): -453.936871
Enthalpy at 298.15 K (Hartree): -453.935927
Free energy at 298.15 K (Hartree): -453.980153
Heat capacity at 298.15 K (cal/mol K): 29.352
Atomization energy at 0 K (kcal/mol): -1514.1421939691
Atomization energy at 298.15 K (kcal/mol): -1522.172426642
Atomization enthalpy at 298.15 K (kcal/mol): -1530.46935064
Atomization free energy at 298.15 K (kcal/mol): -1412.6156303321