Molecule SMILES: CC1CC(C)C1=O
Rotational constants A, B, C (GHz): 4.03952, 2.21376, 1.63916
Dipole moment mu (Debye): 2.6203
Isotropic polarizability alpha (Bohr^3): 64.71
HOMO energy (Hartree): -0.2335
LUMO energy (Hartree): -0.0142
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 811.4194
Zero-point vibrational energy (Hartree): 0.146976
Internal energy at 0 K (Hartree): -309.739069
Internal energy at 298.15 K (Hartree): -309.731252
Enthalpy at 298.15 K (Hartree): -309.730308
Free energy at 298.15 K (Hartree): -309.771021
Heat capacity at 298.15 K (cal/mol K): 28.041
Atomization energy at 0 K (kcal/mol): -1625.956140152
Atomization energy at 298.15 K (kcal/mol): -1636.160064001
Atomization enthalpy at 298.15 K (kcal/mol): -1645.644235027
Atomization free energy at 298.15 K (kcal/mol): -1515.0056463531